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| CAS No.: | 156001-68-2 |
|---|---|
| Name: | methyl 3-cyano-4-hydroxybenzoate |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C9H7NO3 |
| Molecular Weight: | 177.159 |
| Synonyms: | 3-Cyano-4-hydroxybenzoicacid methyl ester;Methyl 3-cyano-4-hydroxybenzoate; |
| Density: | 1.328 g/cm3 |
| Melting Point: | 167-168 °C(Solv: methanol (67-56-1); water (7732-18-5)) |
| Boiling Point: | 336.305 °C at 760 mmHg |
| Flash Point: | 157.192 °C |
| PSA: | 70.32000 |
| LogP: | 1.05048 |
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Specification
The Benzoicacid, 3-cyano-4-hydroxy-, methyl ester, with the CAS registry number 156001-68-2, is also known as 3-Cyano-4-hydroxy-benzoic acid methyl ester. This chemical's molecular formula is C9H7NO3 and molecular weight is 177.16. What's more, its systematic name is Methyl 3-cyano-4-hydroxy-benzoate.
Physical properties of Benzoicacid, 3-cyano-4-hydroxy-, methyl ester are: (1)ACD/LogP: 1.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 5; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 95; (7)ACD/KOC (pH 7.4): 3; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 70.32 Å2; (12)Index of Refraction: 1.573; (13)Molar Refractivity: 43.961 cm3; (14)Molar Volume: 133.363 cm3; (15)Polarizability: 17.428×10-24 cm3; (16)Surface Tension: 60.605 dyne/cm; (17)Density: 1.328 g/cm3; (18)Flash Point: 157.192 °C; (19)Enthalpy of Vaporization: 60.241 kJ/mol; (20)Boiling Point: 336.305 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=CC(=C(C=C1)O)C#N
(2)InChI: InChI=1S/C9H7NO3/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4,11H,1H3
(3)InChIKey: AHPCEMBOTQXADD-UHFFFAOYSA-N