2-(chloromethyl)-1-benzothiophene

• ChemBase ID: 59476
• Molecular Formular: C9H7ClS
• Molecular Mass: 182.66988
• Monoisotopic Mass: 181.9956989
• SMILES: s1c(cc2c1cccc2)CCl
• Canonical SMILES: ClCc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H7ClS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5H,6H2
• InChIKey: JHDSVVPTMIYVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-benzothiophene
• IUPAC Traditional name: 2-(chloromethyl)-1-benzothiophene
• Synonyms: 2-(Chloromethyl)-1-benzothiophene

Database IDs

• CAS Number: 2076-88-2
• MDL Number: MFCD08060638
• PubChem SID: 162064239
• PubChem CID: 12813837

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.568952
• LogD (pH = 7.4): 3.568952
• Log P: 3.568952
• Molar Refractivity: 49.0491 cm^3
• Polarizability: 20.150503 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.734

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%