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cis-3-Hydroxycyclobutanecarboxylic acid structure

cis-3-Hydroxycyclobutanecarboxylic acid

 
1. Names and Identifiers
1.1 Name
cis-3-Hydroxycyclobutanecarboxylic acid
1.2 Synonyms
(1s,3s)-3-Hydroxycyclobutanecarboxylic acid; 3-cis-Hydroxycyclobutanecarboxylic acid; 3-hydroxy-1-cyclobutanecarboxylic acid; 3-hydroxycyclobutane-1-carboxylic acid; Cyclobutanecarboxylic acid, 3-hydroxy-, cis-; N-Carbamimidoylisonicotinamide;
1.3 CAS No.
552849-33-9
1.4 CID
22640986
1.5 Molecular Formula
C5H8O3
1.6 Inchi
InChI=1S/C5H8O3/c6-4-1-3(2-4)5(7)8/h3-4,6H,1-2H2,(H,7,8)
1.7 InChkey
ZSHGVMYLGGANKU-UHFFFAOYSA-N
1.8 Canonical Smiles
C1C(CC1O)C(=O)O
1.9 Isomers Smiles
C1C(CC1O)C(=O)O
2. Properties
2.1 pKa
4.54±0.40(Predicted)
3. Safety and Handling
3.1 Specification

The CAS register number of 3-Hydroxycyclobutanecarboxylic acid is 194788-10-8. It also can be called as Cyclobutanecarboxylic acid, 3-hydroxy- and the IUPAC name about this chemical is 3-hydroxycyclobutane-1-carboxylic acid. The molecular formula about this chemical is C5H8O3 and molecular weight is 116.11.

Physical properties about 3-Hydroxycyclobutanecarboxylic acid are: (1)ACD/LogP: -0.69; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 57.53Å2; (10)Index of Refraction: 1.565; (11)Molar Refractivity: 26.145 cm3; (12)Molar Volume: 80.214 cm3; (13)Polarizability: 10.365x10-24cm3; (14)Surface Tension: 74.59 dyne/cm; (15)Enthalpy of Vaporization: 61.438 kJ/mol; (16)Boiling Point: 290.129 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)C1CC(O)C1
(2)InChI: InChI=1/C5H8O3/c6-4-1-3(2-4)5(7)8/h3-4,6H,1-2H2,(H,7,8)
(3)InChIKey: ZSHGVMYLGGANKU-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C5H8O3/c6-4-1-3(2-4)5(7)8/h3-4,6H,1-2H2,(H,7,8)
(5)Std. InChIKey: ZSHGVMYLGGANKU-UHFFFAOYSA-N

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computed Properties
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7. Realated Product Infomation
 
 
 
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