1-(bromomethyl)-3,5-dimethylbenzene

• ChemBase ID: 70463
• Molecular Formular: C9H11Br
• Molecular Mass: 199.08764
• Monoisotopic Mass: 198.00441235
• SMILES: c1(cc(cc(c1)C)C)CBr
• Canonical SMILES: BrCc1cc(C)cc(c1)C
• InChI: InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3
• InChIKey: QXDHXCVJGBTQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-3,5-dimethylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-3,5-dimethylbenzene
• Synonyms: 1-(Bromomethyl)-3,5-dimethylbenzene; 1-(Bromomethyl)-3,5-dimethylbenzene; 5-(Bromomethyl)-m-xylene; alpha-Bromomesitylene; 3,5-Dimethylbenzyl bromide; 3,5-DiMethylbenzylbroMide; α-Bromomesitylene; 3,5-Dimethylbenzyl bromide; 3,5-二甲基苄溴

Database IDs

• CAS Number: 27129-86-8
• MDL Number: MFCD00013539
• Beilstein Number: 1857343
• PubChem SID: 162036179
• PubChem CID: 141334

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.772826
• LogD (pH = 7.4): 3.772826
• Log P: 3.772826
• Molar Refractivity: 48.9908 cm^3
• Polarizability: 18.311472 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-40°C; 36-40°C; 37-39 °C(lit.)
• Boiling Point: 109-110°C/14mm; 109-110°C/14mm
• Hydrophobicity(logP): 3.922

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310

Product Information

• Purity: ≥97.0% (GC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C9H11Br

DETAILS

Sigma Aldrich - 726427

Packaging
5, 25 g in glass bottle