3-chlorothiophene-2-carboxylic acid

• ChemBase ID: 65469
• Molecular Formular: C5H3ClO2S
• Molecular Mass: 162.59412
• Monoisotopic Mass: 161.95422802
• SMILES: c1(c(ccs1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sccc1Cl
• InChI: InChI=1S/C5H3ClO2S/c6-3-1-2-9-4(3)5(7)8/h1-2H,(H,7,8)
• InChIKey: BXEAAHIHFFIMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chlorothiophene-2-carboxylic acid
• Synonyms: 3-Chlorothiophene-2-carboxylic acid; 3-Chlorothiophene-2-carboxylic acid 98%; 3-Chlorothiophene-2-carboxylic acid; 3-氯噻吩-2-甲酸; 3-氯噻吩-2-羧酸

Database IDs

• CAS Number: 59337-89-2
• MDL Number: MFCD00043888
• Beilstein Number: 121052
• PubChem SID: 24881149; 162031208
• PubChem CID: 701269

CALCULATED PROPERTIES

• Acid pKa: 3.2296336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10165534
• LogD (pH = 7.4): -1.292327
• Log P: 2.1477547
• Molar Refractivity: 35.0089 cm^3
• Polarizability: 13.421903 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C; 185-187°C; 185-187°C; 186-190 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H3ClO2S

DETAILS

Sigma Aldrich - 586994

Packaging
5 g in glass bottle