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2-Chloro-6-(trifluoromethyl)nicotinonitrile

CAS：389117-37-7
MW:285.303
MF：C15H15N3O3

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Names and ldentifier
Safety and Handling
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Chloro-6-(trifluoromethyl)nicotinonitrile

1.2 Synonyms: 2-chloro-3-cyano-6-(trifluoromethyl)pyridine; 2-Chloro-6-(trifluoromethyl)pyridine-3-carbonitrile; MFCD01862660; Pyrido[2,3-b][1,6]naphthyridine-7(6H)-butanoic acid, 8,9-dihydro-.gaMMa.-oxo-; Pyrido[2,3-b][1,6]naphthyridine-7(6H)-butanoic acid, 8,9-dihydro-gamma-oxo- (9CI);

1.3 CAS No.: 389117-37-7

1.4 CID: 2761112

1.5 EINECS: 145-869-9

1.6 Molecular Formula: C15H15N3O3

1.7 Inchi: InChI=1S/C15H15N3O3/c19-13(3-4-14(20)21)18-7-5-12-11(9-18)8-10-2-1-6-16-15(10)17-12/h1-2,6,8H,3-5,7,9H2,(H,20,21)

1.8 InChkey: RBEDQSQRUFHMKD-UHFFFAOYSA-N

1.9 Canonical Smiles: C1CN(CC2=C1N=C3C(=C2)C=CC=N3)C(=O)CCC(=O)O

1.10 Isomers Smiles: C1CN(CC2=C1N=C3C(=C2)C=CC=N3)C(=O)CCC(=O)O

2. Safety and Handling

2.1 Safety: Hazard Codes XiRisk Statements 20/21/22-36/37/38Safety Statements 26-36/37/39RIDADR 3276Hazard Note Irritant

2.2 Specification

The 2-Chloro-6-(trifluoromethyl)nicotinonitrile with the CAS number 389117-37-7 is also called Pyrido[2,3-b][1,6]naphthyridine-7(6H)-butanoicacid, 8,9-dihydro-g-oxo-. Its molecular formula is C₇H₂ClF₃N₂.

The properties of the chemical are: (1)ACD/LogP: 1.33; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.329; (4)ACD/LogD (pH 7.4): 1.329; (5)ACD/BCF (pH 5.5): 6.022; (6)ACD/BCF (pH 7.4): 6.022; (7)ACD/KOC (pH 5.5): 125.823; (8)ACD/KOC (pH 7.4): 125.823; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 36.68 Å²; (13)Index of Refraction: 1.483; (14)Molar Refractivity: 38.936 cm³; (15)Molar Volume: 136.425 cm³; (16)Polarizability: 15.436×10^-24cm³; (17)Surface Tension: 42.192 dyne/cm; (18)Enthalpy of Vaporization: 47.191 kJ/mol; (19)Vapour Pressure: 0.051 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(nc(c1C#N)Cl)C(F)(F)F
(2)InChI: InChI=1/C7H2ClF3N2/c8-6-4(3-12)1-2-5(13-6)7(9,10)11/h1-2H
(3)InChIKey: CDSFASYGONAHHN-UHFFFAOYAL

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3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Computed Properties

Molecular Weight：285.303g/mol
Molecular Formula：C₁₅H₁₅N₃O₃
Compound Is Canonicalized：True
Exact Mass：0.3
XLogP3-AA：285.11134135
Monoisotopic Mass：285.11134135
Complexity：415
Rotatable Bond Count：3
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：83.4
Heavy Atom Count：：21
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsWLAAAAAAAACx+AAAHgAACAAADAjBnwQ9uN8IEgCoAzf3fACCgCkxAqAJ2CE4ZJiIKPLA2ZGEYAhshgLIyCc3gMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Toltal 14 Suppliers View more

2-chloro-6-(trifluoromethyl)nicotinonitrile

Atomax Chemicals Co.,Ltd

Tel: Update Time:2019/07/29

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Shanghai UCHEM Inc.

Tel: Update Time:2017/11/13

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Shanghai Record Pharmaceuticals Co., Ltd.

Tel: Update Time:2010/12/18

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Pure Chemistry Scientific Inc.

Tel: Update Time:2019/02/25

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Shanghai Sinofluoro Scientific Co., Ltd

Tel: Update Time:2019/02/25

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7. Realated Product Infomation