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Name |
Benzoic acid, 4-(hydroxymethyl)-3-nitro- |
EINECS | N/A |
CAS No. | 82379-38-2 | Density | 1.544 g/cm3 |
PSA | 103.35000 | LogP | 1.30850 |
Solubility | N/A | Melting Point |
N/A |
Formula | C8H7NO5 | Boiling Point | 412.9 °C at 760 mmHg |
Molecular Weight | 197.147 | Flash Point | 186.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
4-Hydroxymethyl-3-nitrobenzoic acid; |
Article Data | 24 |
The Benzoic acid, 4-(hydroxymethyl)-3-nitro-, with the CAS registry number 82379-38-2, is also known as 4-Hydroxymethyl-3-nitrobenzoic acid. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C8H7NO5 and molecular weight is 197.14. What's more, both its IUPAC name and systematic name are the same which is called 4-(Hydroxymethyl)-3-nitrobenzoic acid.
Physical properties about Benzoic acid, 4-(hydroxymethyl)-3-nitro- are: (1)ACD/LogP: 0.64; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.41; (4)ACD/LogD (pH 7.4): -2.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 46.17 cm3; (15)Molar Volume: 127.6 cm3; (16)Polarizability: 18.3×10-24 cm3; (17)Surface Tension: 77.3 dyne/cm; (18)Density: 1.544 g/cm3; (19)Flash Point: 186.8 °C; (20)Enthalpy of Vaporization: 70.18 kJ/mol; (21)Boiling Point: 412.9 °C at 760 mmHg; (22)Vapour Pressure: 1.47E-07 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1cc(ccc1CO)C(=O)O
(2) InChI: InChI=1/C8H7NO5/c10-4-6-2-1-5(8(11)12)3-7(6)9(13)14/h1-3,10H,4H2,(H,11,12)
(3) InChIKey: KUOYLJCVVIDGBZ-UHFFFAOYAC