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1-ISOPROPOXYBENZENE

CAS：2741-16-4
MW:136.194
MF：C9H12O

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Names and ldentifier
Properties
Msds
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 1-ISOPROPOXYBENZENE

1.2 Synonyms: (1-methylethoxy)-benzene; (propan-2-yloxy)benzene; 4-isopropoxy-benzene; Benzene, (1-methylethoxy)-; Benzene, 1-methylethoxy-; Benzene,1-methylethoxy; i-propyl phenyl ether; ISOPROPOXYBENZENE; isopropoxy-benzene; Isopropyl phenyl ether; iso-propyl phenyl ether; isopropylphenylether; oisopropylphenol; Phenyl isopropyl ether; phenyl propan-2-yl ether;

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1.3 CAS No.: 2741-16-4

1.4 CID: 75966

1.5 EINECS: 220-370-9

1.6 Molecular Formula: C9H12O

1.7 Inchi: InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3

1.8 InChkey: ZYNMJJNWXVKJJV-UHFFFAOYSA-N

1.9 Canonical Smiles: CC(C)OC1=CC=CC=C1

1.10 Isomers Smiles: CC(C)OC1=CC=CC=C1

2. Properties

2.1 Solubility: Very 微溶 (0.78 g/L) (25 oC),

2.2 Λmax: 280(EtOH)nm

2.3 Appearance: Colorless to Almost colorless clear liquid

2.4 StorageTemp: Sealed in dry,Room Temperature

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. Synthesis Route

2741-16-4Total: 53 Synthesis Route

67-63-0 129 Suppliers

2741-16-4 16 Suppliers

71-43-2 202 Suppliers

67-63-0 129 Suppliers

108-21-4 161 Suppliers

2741-16-4 16 Suppliers

67-64-1

71-43-2 202 Suppliers

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5. Precursor and Product

precursor:

16049-60-8

28899-97-0

67-63-0

3353-89-7

108-95-2

139-02-6

product:

26455-31-2

14366-59-7

99-89-8

7495-77-4

88-69-7

2934-05-6

2934-07-8

28495-27-4

6967-88-0

63635-26-7

6. Computed Properties

Molecular Weight：136.194g/mol
Molecular Formula：C₉H₁₂O
Compound Is Canonicalized：True
XLogP3-AA：136.088815002
Monoisotopic Mass：136.088815002
Complexity：82.7
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：9.2
Heavy Atom Count：：10
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：AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAACBSgkAIyBoAABACAACBCAAACCAAgIAAIiAAGCIgMJiKEMRqCOCCkwBEIqAeAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==