5-Formylthiophene-3-carboxylic acid

HCID 818883

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Basic information

CAS: 89324-44-7
Standard SMILES: O=Cc1cc(C(=O)O)cs1
InChIKey: DZWLJMCEXWXWRY-UHFFFAOYSA-N
Molecular formula: C6H4O3S
Average molar mass: 156.16 g/mol
Monoisotopic mass: 155.98811516

Names & identifiers

Preferred name: 5-Formylthiophene-3-carboxylic acid
IUPAC: 5-formylthiophene-3-carboxylic acid
English name: 5-Formyl-3-thiophenecarboxylic acid
Molecular formula: C6H4O3S
Molecular weight: 156.16

Names & synonyms

5-formylthiophene-3-carboxylic acid89324-44-7DTXSID50355996RefChem:303254DTXCID90307055817-310-45-Formyl-3-thiophenecarboxylic acidMFCD018598673-Thiophenecarboxylic acid, 5-formyl-AI-942/25034148SCHEMBL1471364DZWLJMCEXWXWRY-UHFFFAOYSA-N

Show more names

5-formylthiophene-3-carboxylicacid2-formyl-4-thiophenecarboxylic acidPDA32444SBB087146XH13205-formyl-3-thiophene carboxylic acid5-formyl-thiophene-3-carboxylic acidAKOS006275973

Database identifiers

CAS: 89324-44-7
PubChem CID: 818883
DTXSID: DTXSID50355996
EC Number: 817-310-4
Nikkaji: J150.336G

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 82.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 157

Physicochemical properties

Melting point: 185 · 185-187 °C(Solv: water (7732-18-5))
Boiling point: 371.4 · 371.4±27.0 °C(Predicted)
Density: 1.514 · 1.514±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.6 · 3.60±0.10(Predicted)
Appearance: Off-white to light brown Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P