4-(bromomethyl)-1,2-difluorobenzene

• ChemBase ID: 9104
• Molecular Formular: C7H5BrF2
• Molecular Mass: 207.0154064
• Monoisotopic Mass: 205.9542686
• SMILES: BrCc1cc(c(cc1)F)F
• Canonical SMILES: BrCc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H5BrF2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: JJIFTOPVKWDHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-1,2-difluorobenzene
• IUPAC Traditional name: 4-(bromomethyl)-1,2-difluorobenzene
• Synonyms: 3,4-Difluorobenzyl bromide 98%; 3,4-Difluorobenzyl bromide; alpha-Bromo-3,4-difluorotoluene; α-Bromo-3,4-difluorotoluene; 3,4-Difluorobenzyl bromide; 4-(bromomethyl)-1,2-difluorobenzene; α-溴-3,4-二氟甲苯; 3,4-二氟苄基溴

Database IDs

• CAS Number: 85118-01-0
• EC Number: 285-653-1
• MDL Number: MFCD00009889
• Beilstein Number: 742578
• PubChem SID: 160972411; 24856017
• PubChem CID: 581436

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.031387
• LogD (pH = 7.4): 3.031387
• Log P: 3.031387
• Molar Refractivity: 39.3412 cm^3
• Polarizability: 14.543658 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-61°C/3.5mm; 59-61°C/3.5mm
• Flash Point: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• Density: 1.618; 1.618 g/mL at 25 °C(lit.)
• Refractive Index: 1.526; 1.5260; n20/D 1.526(lit.)
• Hydrophobicity(logP): 3.14

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Light Sensitive/Keep Cold; IRRITANT, LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN1760
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-36/37
• Safety Statements: 20-26-36/37/39-45-60; 23-26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H227; H314-H335
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 3265 8/PG 2

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CH2Br

DETAILS

Sigma Aldrich - 264458

Packaging
5, 25 g in glass bottle