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

Name
4-(METHYLTHIO)-3-NITROBENZOIC ACID
EINECS
CAS No. 64399-24-2
Density 1.48 g/cm³
Solubility
Melting Point 240 °C(Solv: ethanol (64-17-5))
Formula C₈H₇NO₄S
Boiling Point 378.9 °C at 760 mmHg
Molecular Weight 213.214
Flash Point 183 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Nitro-4-methylthiobenzoicacid;4-(Methylthio)-3-nitrobenzoic acid;4-Methylsulfanyl-3-nitrobenzoic acid;
PSA 108.42000
LogP 2.53810

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

The Benzoic acid,4-(methylthio)-3-nitro-, with the CAS registry number 64399-24-2, is also known as 4-(Methylthio)-3-nitrobenzoic acid. This chemical's molecular formula is C₈H₇NO₄S and molecular weight is 213.21. What's more, its systematic name is 4-(Methylsulfanyl)-3-nitrobenzoic acid.

Physical properties of Benzoic acid,4-(methylthio)-3-nitro- are: (1)ACD/LogP: 2.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.09; (4)ACD/LogD (pH 7.4): -0.12; (5)ACD/BCF (pH 5.5): 1.42; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 97.42 Å²; (13)Index of Refraction: 1.641; (14)Molar Refractivity: 51.7 cm³; (15)Molar Volume: 143.1 cm³; (16)Polarizability: 20.49×10^-24cm³; (17)Surface Tension: 69.6 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 183 °C; (20)Enthalpy of Vaporization: 66.13 kJ/mol; (21)Boiling Point: 378.9 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)c1cc(ccc1SC)C(=O)O
(2)InChI: InChI=1/C8H7NO4S/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)
(3)InChIKey: BPZVSOOQLVSCDF-UHFFFAOYSA-N

Product Name

4-(METHYLTHIO)-3-NITROBENZOIC ACID

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

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