Benzo[b]thiophene-2-carboxylicacid, 5-nitro- supplier

Name
5-NITRO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID
EINECS
CAS No. 6345-55-7
Article Data26
CAS DataBase
Density 1.624 g/cm³
Solubility
Melting Point 239-241 °C
Formula C₉H₅NO₄S
Boiling Point 473.6 °C at 760 mmHg
Molecular Weight 223.209
Flash Point 240.2 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms 5-Nitrobenzo[b]thiophene-2-carboxylic acid;
PSA 111.36000
LogP 3.03090

Benzo[b]thiophene-2-carboxylicacid, 5-nitro- Specification

The Benzo[b]thiophene-2-carboxylicacid, 5-nitro-, with the CAS registry number 6345-55-7, is also known as 5-Nitrobenzo[b]thiophene-2-carboxylic acid. This chemical's molecular formula is C₉H₅NO₄S and molecular weight is 223.2053. What's more, its systematic name is called 5-Nitro-1-benzothiophene-2-carboxylic acid.

Physical properties about Benzo[b]thiophene-2-carboxylicacid, 5-nitro- are: (1)ACD/LogP: 2.60; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 100.36 Å²; (12)Index of Refraction: 1.749; (13)Molar Refractivity: 55.95 cm³; (14)Molar Volume: 137.3 cm³; (15)Polarizability: 22.18×10^-24 cm³ ; (16)Surface Tension: 80.7 dyne/cm; (17)Density: 1.624 g/cm³; (18)Flash Point: 240.2 °C; (19)Enthalpy of Vaporization: 77.62 kJ/mol; (20)Boiling Point: 473.6 °C at 760 mmHg; (21)Vapour Pressure: 8.93E-10 mmHg at 25 °C; (22)Melting Point: 239-241 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c2cc1c(sc(c1)C(=O)O)cc2
(2) InChI: InChI=1/C9H5NO4S/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
(3) InChIKey: ZGSMHACHDULBBY-UHFFFAOYAY

Product Name

5-NITRO-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID

Benzo[b]thiophene-2-carboxylicacid, 5-nitro- Specification

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