CAS 59337-89-2 3-Chlorothiophene-2-carboxylic acid (HCID 701269)

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Basic information

CAS: 59337-89-2
Standard SMILES: O=C(O)c1sccc1Cl
InChIKey: BXEAAHIHFFIMIE-UHFFFAOYSA-N
Molecular formula: C5H3ClO2S
Average molar mass: 162.59 g/mol
Monoisotopic mass: 161.95422802

Names & identifiers

Preferred name: 3-Chlorothiophene-2-carboxylic acid
IUPAC: 3-chlorothiophene-2-carboxylic acid
English name: 3-Chlorothiophene-2-carboxylic acid
Molecular formula: C5H3ClO2S
Molecular weight: 162.59

Names & synonyms

3-Chlorothiophene-2-carboxylic acid59337-89-2DTXSID00351483RefChem:500547DTXCID30302549626-696-1MFCD000438883-Chlorothiophene-2-carboxylicacid3-chloro-2-thiophenecarboxylic acidchlorothiophenecarboxylicMaybridge1_0040063-chloro-thiophene-2-carboxylic acid

Show more names

EA160AKOS 93295BUTTPARK 29\06-43RARECHEM AL BE 1228TIMTEC-BB SBB0039363-Chlorothiophene-2-cRivaroxaban Impurity RC-282-Thiophenecarboxylicacid, 3-chloro-3-Chlorothiophene-2-carboxylicacid98%

3-chlorothiophenecarboxylic acidHMS552O02CS-00438621J-932SR-01000640990-1Z12031618362-Thiophenecarboxylic acid, chloro-FT-0615361

Database identifiers

CAS: 59337-89-2
PubChem CID: 701269
DTXSID: DTXSID00351483
UNII: NHJ3TF7HG2
EC Number: 626-696-1
Nikkaji: J3.762.076I

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 65.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 128

Physicochemical properties

Melting point: 186 · 186-190 °C (lit.)
Boiling point: 291.7 · 291.7±20.0 °C(Predicted)
Density: 1.466 · 1.466 (estimate)
storage temp.: 2 · 2-8°C
solubility: DMSO (Sparingly), Methanol (Slightly)
pka: 3.09 · 3.09±0.10(Predicted)
form: solid
color: White to Off-White
BRN: 121052 · 121052
InChI: InChI=1S/C5H3ClO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
InChIKey: BXEAAHIHFFIMIE-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC=CC=1Cl
CAS DataBase Reference: 59337 · 59337-89-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

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 45 reports by companies from 5 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

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29349990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses3-Chlorothiophene-2-carboxylic acid may be used in the synthesis of 3-chloro-N-[(4-chlorophenyl)(methyl)carbamothioyl]thiophene-2-carboxamide.