4,5-dimethylthiophene-2-carboxylic acid

• ChemBase ID: 17291
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(cc(c(s1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(c(c1)C)C
• InChI: InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
• InChIKey: RZCDKLUMNAKVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4,5-dimethylthiophene-2-carboxylic acid
• Synonyms: 4,5-dimethylthiophene-2-carboxylic acid; 4,5-Dimethylthiophene-2-carboxylic acid; 4,5-Dimethyl-thiophene-2-carboxylic acid; 4,5-二甲基噻吩-2-羰酸; 4,5-二甲基噻吩-2-羧酸

Database IDs

• CAS Number: 40808-24-0
• MDL Number: MFCD00512748
• PubChem SID: 160980598; 24884977
• PubChem CID: 2769634

CALCULATED PROPERTIES

• Acid pKa: 3.3732653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5898758
• LogD (pH = 7.4): -0.70652694
• Log P: 2.7029922
• Molar Refractivity: 40.3016 cm^3
• Polarizability: 14.905377 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C; 206-211 °C; 206-211°C
• Partition Coefficient: 1.535
• Hydrophobicity(logP): 2.597

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H8O2S