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| CAS No.: | 70829-28-6 |
|---|---|
| Name: | 3-Cyano-4-hydroxybenzoic acid |
| Molecular Structure: | |
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| Formula: | C8H5NO3 |
| Molecular Weight: | 163.133 |
| Synonyms: | 3-Cyano-4-Hydroxybenzoicacid;3-Cyano-4-hydroxy benzoic acid;benzoic acid, 3-cyano-4-hydroxy-; |
| Density: | 1.508 g/cm3 |
| Melting Point: | 265-266 °C |
| Boiling Point: | 392.447 °C at 760 mmHg |
| Flash Point: | 191.145 °C |
| PSA: | 81.32000 |
| LogP: | 0.96208 |
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- Total:33 Page 1 of 1 1
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Specification
The 3-Cyano-4-hydroxybenzoic acid, with the CAS registry number 70829-28-6, has the systematic name of 3-cyano-4-hydroxybenzoic acid. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H5NO3.
The characteristics of 3-Cyano-4-hydroxybenzoic acid are as followings: (1)ACD/LogP: 1.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 81.32 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 39.125 cm3; (15)Molar Volume: 108.202 cm3; (16)Polarizability: 15.51×10-24cm3; (17)Surface Tension: 85.171 dyne/cm; (18)Density: 1.508 g/cm3; (19)Flash Point: 191.145 °C; (20)Enthalpy of Vaporization: 67.731 kJ/mol; (21)Boiling Point: 392.447 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1cc(ccc1O)C(=O)O
(2)InChI: InChI=1/C8H5NO3/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3,10H,(H,11,12)
(3)InChIKey: KUCSFDLSLAVLBY-UHFFFAOYAQ