(4-bromobutyl)benzene

• ChemBase ID: 91986
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: BrCCCCc1ccccc1
• Canonical SMILES: BrCCCCc1ccccc1
• InChI: InChI=1S/C10H13Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
• InChIKey: XPBQQAHIVODAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromobutyl)benzene
• IUPAC Traditional name: (4-bromobutyl)benzene
• Synonyms: (4-Bromobut-1-yl)benzene; 1-Bromo-4-phenylbutane; (4-Bromobutyl)benzene; 4-Phenylbutyl bromide; 1-Bromo-4-phenylbutane; 4-Phenyl-1-butyl bromide; 1-溴-4-苯基丁烷

Database IDs

• CAS Number: 13633-25-5
• MDL Number: MFCD00154988
• Beilstein Number: 2042124
• PubChem SID: 162078684
• PubChem CID: 259668

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9237816
• LogD (pH = 7.4): 3.9237816
• Log P: 3.9237816
• Molar Refractivity: 52.8654 cm^3
• Polarizability: 20.212265 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 131-133°C/12mm
• Density: 1.214

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/38-53
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H319-H413
• GHS Precautionary statements: P280-P305 + P351 + P338-P312

Product Information

• Purity: ≥95.0% (GC); 95.0-105.0% (T); 98%
• Empirical Formula (Hill Notation): C10H13Br