Benzoicacid, 3-cyano-2-methoxy-, methyl ester supplier

Name
BENZOIC ACID, 3-CYANO-2-METHOXY-, METHYL ESTER
EINECS
CAS No. 406938-72-5
Article Data3
CAS DataBase
Density 1.206 g/cm³
Solubility
Melting Point
Formula C₈H₆ClNO₄
Boiling Point 329.981 °C at 760 mmHg
Molecular Weight 191.186
Flash Point 143.729 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Methyl 3-cyano-2-methoxybenzoate;
PSA 59.32000
LogP 1.35348

Benzoicacid, 3-cyano-2-methoxy-, methyl ester Specification

The Benzoicacid, 3-cyano-2-methoxy-, methyl ester has the CAS registry number 406938-72-5. This chemical's molecular formula is C₈H₆ClNO₄ and molecular weight is 191.19. What's more, its systematic name is Methyl 3-cyano-2-methoxybenzoate.

Physical properties of Benzoicacid, 3-cyano-2-methoxy-, methyl ester are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 18; (6)ACD/BCF (pH 7.4): 18; (7)ACD/KOC (pH 5.5): 277; (8)ACD/KOC (pH 7.4): 277; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 59.32 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 48.797 cm³; (15)Molar Volume: 158.491 cm³; (16)Polarizability: 19.345×10^-24cm³; (17)Surface Tension: 47.234 dyne/cm; (18)Density: 1.206 g/cm³; (19)Flash Point: 143.729 °C; (20)Enthalpy of Vaporization: 57.252 kJ/mol; (21)Boiling Point: 329.981 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1c(cccc1C#N)C(=O)OC
(2)InChI: InChI=1/C10H9NO3/c1-13-9-7(6-11)4-3-5-8(9)10(12)14-2/h3-5H,1-2H3
(3)InChIKey: LOKKQGJLHMQLES-UHFFFAOYSA-N

Product Name

BENZOIC ACID, 3-CYANO-2-METHOXY-, METHYL ESTER

Benzoicacid, 3-cyano-2-methoxy-, methyl ester Specification

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