1-(benzyloxy)-4-bromobenzene

• ChemBase ID: 9915
• Molecular Formular: C13H11BrO
• Molecular Mass: 263.12984
• Monoisotopic Mass: 261.99932697
• SMILES: c1c(ccc(c1)Br)OCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: OUQSGILAXUXMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-bromobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-bromobenzene
• Synonyms: 4-Benzyloxybromobenzene; Benzyl p-Bromophenyl Ether; 1-Bromo-4-(benzyloxy)benzene; 1-Bromo-4-(phenylmethoxy)benzene; 4-(Benzyloxy)bromobenzene; Benzyl 4-Bromophenyl Ether; p-(Benzyloxy)bromobenzene; p-(Benzyloxy)phenyl Bromide; p-Bromophenyl Benzyl Ether; 4-Benzyloxy-1-bromobenzene; 1-Bromo-4-(phenylmethoxy)benzene; 4-Benzyloxybromobenzene; 1-Bromo-4-benzyloxybenzene; 1-Benzyloxy-4-bromobenzene; 4-苄氧基溴苯; 1-苯甲氧基-4-溴苯

Database IDs

• CAS Number: 6793-92-6
• EC Number: 000-000-0
• MDL Number: MFCD00028016
• Beilstein Number: 1371040
• PubChem SID: 160973222; 24873669
• PubChem CID: 138835

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3088
• LogD (pH = 7.4): 4.3088
• Log P: 4.3088
• Molar Refractivity: 64.7566 cm^3
• Polarizability: 25.123045 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Hexane
• Apperance: White Solid
• Melting Point: 60-63 °C(lit.); 61-63°C; 61-63°C
• Boiling Point: 166-167 °C/4 mmHg(lit.); 166-167°C/4mm; 166-167°C/3mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: C6H5CH2OC6H4Br

DETAILS

Sigma Aldrich - 513032

Packaging
10, 50 g in glass bottle