4-benzylphenol

• ChemBase ID: 148114
• Molecular Formular: C13H12O
• Molecular Mass: 184.23378
• Monoisotopic Mass: 184.088815
• SMILES: c1ccc(cc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)Cc1ccccc1
• InChI: InChI=1S/C13H12O/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14H,10H2
• InChIKey: HJSPWKGEPDZNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylphenol
• IUPAC Traditional name: benzophenol
• Synonyms: α-Phenyl-p-cresol; 4-Hydroxydiphenylmethane; 4-Benzylphenol; 4-benzylphenol; 4-(Phenylmethyl)phenol; 1-Hydroxy-4-(phenylmethyl)benzene; p-Benzylphenol; Fesiasept; 4-Hydroxyditane; NSC 8078; 4-Hydroxydiphenylmethane; α-苯基对甲酚; 4-羟基二苯甲烷; 4-苄基苯酚; 4-苯甲基苯酚

Database IDs

• CAS Number: 101-53-1
• EC Number: 202-950-3
• MDL Number: MFCD00002384
• Beilstein Number: 1449572
• Merck Index: 141143
• PubChem SID: 24895510; 162242291
• PubChem CID: 7563

CALCULATED PROPERTIES

• Acid pKa: 10.137632
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7614646
• LogD (pH = 7.4): 3.7606852
• Log P: 3.7614746
• Molar Refractivity: 57.7761 cm^3
• Polarizability: 22.337873 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: White Solid
• Melting Point: 79-81 °C(lit.); 80 - 83°C; 81-85°C
• Boiling Point: 198-200 °C/10 mmHg(lit.); 320-322°C
• Hydrophobicity(logP): 3.542

Safety Information

• RTECS: SM8330500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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: 95%; 98+%; 99%
• Linear Formula: C6H5CH2C6H4OH

DETAILS

Sigma Aldrich - H25808

Packaging
25 g in poly bottle