1-benzothiophen-2-ylmethanol

• ChemBase ID: 80587
• Molecular Formular: C9H8OS
• Molecular Mass: 164.22422
• Monoisotopic Mass: 164.02958588
• SMILES: s1c(cc2c1cccc2)CO
• Canonical SMILES: OCc1cc2c(s1)cccc2
• InChI: InChI=1S/C9H8OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-5,10H,6H2
• InChIKey: SUHKSQTXXZQEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophen-2-ylmethanol; (1-benzothiophen-2-yl)methanol
• IUPAC Traditional name: 1-benzothiophen-2-ylmethanol
• Synonyms: (1-Benzothiophen-2-yl)methanol; 2-(Hydroxymethyl)benzo[b]thiophene; 2-(Hydroxymethyl)benzo[b]thiophene; Benzo[b]thiophen-2-yl-methanol; Benzothiophene-2-methanol; Benzo[b]thiophene-2-methanol; 1-Benzothiophen-2-ylMethanol; 2-(羟甲基)苯并[b]噻吩; 苯并[b]噻吩-2-甲醇; 1-苯并噻吩-2-甲醇; 苯并[b]噻吩-2-甲醇

Database IDs

• CAS Number: 17890-56-1
• MDL Number: MFCD02682004
• PubChem SID: 24885498; 162067707
• PubChem CID: 2776335

CALCULATED PROPERTIES

• Acid pKa: 14.372442
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2143602
• LogD (pH = 7.4): 2.2143602
• Log P: 2.2143602
• Molar Refractivity: 45.9981 cm^3
• Polarizability: 18.966055 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C; 99-103 °C; 99-103°C

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: 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: 97%; 98%
• Empirical Formula (Hill Notation): C9H8OS

DETAILS

Sigma Aldrich - 679542

Packaging
1 g in glass bottle