3,5-dimethyl-1-benzothiophene

• ChemBase ID: 83213
• Molecular Formular: C10H10S
• Molecular Mass: 162.2514
• Monoisotopic Mass: 162.05032132
• SMILES: s1cc(c2c1ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)cs2
• InChI: InChI=1S/C10H10S/c1-7-3-4-10-9(5-7)8(2)6-11-10/h3-6H,1-2H3
• InChIKey: UQJSHXYNNVEGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-benzothiophene
• IUPAC Traditional name: 3,5-dimethyl-1-benzothiophene
• Synonyms: 3,5-Dimethylbenzo[b]thiophene; 3,5-Dimethylthianaphthene; 3,5-Dimethylbenzo[b]thiophene; 3,5-二甲基苯并(b)硫代苯

Database IDs

• CAS Number: 1964-45-0
• MDL Number: MFCD00052744
• PubChem SID: 162070332
• PubChem CID: 2779875

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8761134
• LogD (pH = 7.4): 3.8761134
• Log P: 3.8761134
• Molar Refractivity: 49.4805 cm^3
• Polarizability: 20.07621 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C/0.1mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%