Thiophene-3,4-dicarboxylic acid

HCID 255853CAS 4282-29-5

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Basic information

Standard SMILES: O=C(O)c1cscc1C(=O)O
InChIKey: ZWWLLYJRPKYTDF-UHFFFAOYSA-N
Molecular formula: C6H4O4S
Average molar mass: 172.16 g/mol
Monoisotopic mass: 171.98302961

Names & identifiers

Preferred name: Thiophene-3,4-dicarboxylic acid
IUPAC: thiophene-3,4-dicarboxylic acid
English name: Thiophene-3,4-dicarboxylic acid
Molecular formula: C6H4O4S
Molecular weight: 172.16

Names & synonyms

Thiophene-3,4-dicarboxylic acid3,4-Thiophenedicarboxylic acidDTXSID30292335RefChem:897900DTXCID20243477808-190-44282-29-5MFCD00067079J7P9TPY3Y5NSC672208Thiophene-3,4dicarboxylic acidNSC-81793

Show more names

100G,500G,1KG,10KGEA129DK7284THIOPHENE-3,4-DICARBOXYTHIOPHENE-3,4-DICARBOXYLATEThiophene-3,4-DicarboxylicAciThiophen-3,4-dicarboxylic acid

CS-W002309NSC-672208DS-13381SY0028903,4-DicarboxythiopheneTHIOPHENE-3,4-DICARBOXYLICACIDAS06782FT-0635203

Database identifiers

CAS: 4282-29-5
PubChem CID: 255853
DTXSID: DTXSID30292335
UNII: J7P9TPY3Y5
EC Number: 808-190-4
Nikkaji: J802.996B

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 103 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 227 · 227-231 °C
Boiling point: 272.46 °C · 272.46°C (rough estimate)
Density: 1.473 · 1.473 (estimate)
refractive index: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 3.36 · 3.36±0.20(Predicted)
form: Crystalline Powder
color: Yellow to beige-pinkish or light brown
λmax: 240 nm · 240nm(H2O)(lit.)
InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey: ZWWLLYJRPKYTDF-UHFFFAOYSA-N
SMILES: C1SC=C(C(O)=O)C=1C(O)=O
FDA UNII: 7 P9TPY3Y5 · J7P9TPY3Y5
UNSPSC Code: 12352103 · 12352103
NACRES: 23 · NA.23
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P271-P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.