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CAS No.: | 406938-72-5 |
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Name: | BENZOIC ACID, 3-CYANO-2-METHOXY-, METHYL ESTER |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H6ClNO4 |
Molecular Weight: | 191.186 |
Synonyms: | Methyl 3-cyano-2-methoxybenzoate; |
Density: | 1.206 g/cm3 |
Boiling Point: | 329.981 °C at 760 mmHg |
Flash Point: | 143.729 °C |
PSA: | 59.32000 |
LogP: | 1.35348 |
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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: 19.345×10-24 cm3; (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