Benzoic acid, 4-(hydroxymethyl)-3-nitro- supplier

Name
4-HYDROXYMETHYL-3-NITROBENZOIC ACID
EINECS
CAS No. 82379-38-2
Article Data24
CAS DataBase
Density 1.544 g/cm³
Solubility
Melting Point
Formula C₈H₇NO₅
Boiling Point 412.9 °C at 760 mmHg
Molecular Weight 197.147
Flash Point 186.8 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 4-Hydroxymethyl-3-nitrobenzoic acid;
PSA 103.35000
LogP 1.30850

Benzoic acid, 4-(hydroxymethyl)-3-nitro- Specification

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

Product Name

4-HYDROXYMETHYL-3-NITROBENZOIC ACID

Benzoic acid, 4-(hydroxymethyl)-3-nitro- Specification

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