2-benzylphenol

• ChemBase ID: 109724
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: Oc1ccccc1Cc1ccccc1
• Canonical SMILES: Oc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C13H12O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9,14H,10H2
• InChIKey: CDMGNVWZXRKJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzylphenol
• IUPAC Traditional name: phenol, 2-(phenylmethyl)-
• Synonyms: o-BENZYLPHENOL; 2-Benzylphenol; α-Phenyl-o-cresol; 2-Hydroxydiphenylmethane; 2-Benzylphenol; 2-苯甲基苯酚; α-苯基邻甲酚; 2-羟基二苯基甲烷; 2-苄基苯酚

Database IDs

• CAS Number: 28994-41-4
• EC Number: 249-361-8
• MDL Number: MFCD00002242
• Beilstein Number: 2045725
• Merck Index: 141142
• PubChem SID: 24848338; 162095406
• PubChem CID: 24216

CALCULATED PROPERTIES

• Acid pKa: 10.092197
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7614634
• LogD (pH = 7.4): 3.7605982
• Log P: 3.7614746
• Molar Refractivity: 57.7761 cm^3
• Polarizability: 22.339104 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C; 49-51 °C(lit.); 50-54°C; 53-55°C
• Boiling Point: 310-312°C; 312 °C(lit.); 312°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%; 98+%; 99%
• Linear Formula: C6H5CH2C6H4OH

DETAILS

MP Biomedicals - 05212339

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 13761

Packaging
50 g in poly bottle