5-Nitro-1-benzothiophene-2-carboxylic acid

HCID 238939

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Basic information

CAS: 6345-55-7
Standard SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIKey: ZGSMHACHDULBBY-UHFFFAOYSA-N
Molecular formula: C9H5NO4S
Average molar mass: 223.21 g/mol
Monoisotopic mass: 222.99392864

Names & identifiers

Preferred name: 5-Nitro-1-benzothiophene-2-carboxylic acid
IUPAC: 5-nitro-1-benzothiophene-2-carboxylic acid
English name: 5-Nitro-1-benzothiophene-2-carboxylic acid
Molecular formula: C9H5NO4S
Molecular weight: 223.21

Names & synonyms

5-nitro-1-benzothiophene-2-carboxylic acidBenzo[b]thiophene-2-carboxylic acid, 5-nitro-DTXSID80286042Benzo(b)thiophene-2-carboxylic acid, 5-nitro-RefChem:103250DTXCID00237192695-324-8ZGSMHACHDULBBY-UHFFFAOYSA-N6345-55-75-nitrobenzo[b]thiophene-2-carboxylic acidMFCD011597005-nitrobenzothiophene-2-carboxylic acid

Show more names

IFLAB-BB F2108-01415-nitro-2-benzothiophenecarboxylic acid5-Nitrobenzo[b]thiophene-2-carboxylic acid - [N71824]5-Nitro-1-benzothiophene-2-carboxylic acid, 2-Carboxy-5-nitrobenzo[b]thiophene

5-Nitro-benzo[b]thiophene-2-carboxylic acidNSC43557SCHEMBL1491507ALBB-024584CCG-44299NSC-43557SBB072005AKOS000121740

Database identifiers

CAS: 6345-55-7
PubChem CID: 238939
DTXSID: DTXSID80286042
EC Number: 695-324-8
Nikkaji: J2.520.806D

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 111 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 290

Physicochemical properties

Melting point: 239 · 239-241°C
Boiling point: 473.6 · 473.6±25.0 °C(Predicted)
Density: 1.624 · 1.624±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.13 · 3.13±0.30(Predicted)
Appearance: Light yellow to yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: IRRITANT
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313