1-(bromomethyl)-4-(propan-2-yl)benzene

• ChemBase ID: 151868
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: CC(C)c1ccc(cc1)CBr
• Canonical SMILES: BrCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C10H13Br/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,7H2,1-2H3
• InChIKey: YXTHBZLABLYGEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-4-isopropylbenzene
• Synonyms: 1-(Bromomethyl)-4-isopropylbenzene; 4-Isopropylbenzyl bromide; 4-异丙基溴苄

Database IDs

• CAS Number: 73789-86-3
• MDL Number: MFCD03427264
• PubChem SID: 24879931; 162246014
• PubChem CID: 47719

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9909923
• LogD (pH = 7.4): 3.9909923
• Log P: 3.9909923
• Molar Refractivity: 53.0992 cm^3
• Polarizability: 20.209997 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 272-273 °C(lit.)
• Density: 1.274 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5500(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 23-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1760 8/PG 2

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: C6H4CH(CH3)2CH2Br

DETAILS

Sigma Aldrich - 563285

Packaging
1, 5 g in glass bottle