4-(thiophen-3-yl)phenol

• ChemBase ID: 144494
• Molecular Formular: C10H8OS
• Molecular Mass: 176.23492
• Monoisotopic Mass: 176.02958588
• SMILES: c1cc(ccc1c1ccsc1)O
• Canonical SMILES: Oc1ccc(cc1)c1cscc1
• InChI: InChI=1S/C10H8OS/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7,11H
• InChIKey: OSVHLBAYRTYKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)phenol
• IUPAC Traditional name: 4-(thiophen-3-yl)phenol
• Synonyms: 4-(Thiophen-3-yl)phenol; 4-(噻吩-3-基)苯酚

Database IDs

• CAS Number: 29886-67-7
• MDL Number: MFCD06798133
• PubChem SID: 162238708; 24883727
• PubChem CID: 4130342

CALCULATED PROPERTIES

• Acid pKa: 9.790888
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0973258
• LogD (pH = 7.4): 3.0955963
• Log P: 3.0973477
• Molar Refractivity: 50.2809 cm^3
• Polarizability: 20.549416 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-198 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8OS

DETAILS

Sigma Aldrich - 650072

Packaging
1, 5 g in glass bottle