1-(bromomethyl)-4-methylbenzene

• ChemBase ID: 88404
• Molecular Formular: C8H9Br
• Molecular Mass: 185.06106
• Monoisotopic Mass: 183.98876229
• SMILES: BrCc1ccc(cc1)C
• Canonical SMILES: BrCc1ccc(cc1)C
• InChI: InChI=1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
• InChIKey: WZRKSPFYXUXINF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methylbenzene
• Synonyms: p-Xylyl bromide; 4-Methylbenzyl bromide; alpha-Bromo-p-xylene; 1-(Bromomethyl)-4-methylbenzene; 4-(Bromomethyl)toluene; alpha-Bromo-p-xylene; 1-(Bromomethyl)-4-methylbenzene; 4-Methylbenzyl bromide 98%; 对二甲苯溴; 4-甲基苄基溴; 4-甲基溴苄

Database IDs

• CAS Number: 104-81-4
• EC Number: 203-240-6
• MDL Number: MFCD00000181
• Beilstein Number: 507389
• Merck Index: 1410090
• PubChem SID: 162075362; 24891943
• PubChem CID: 7721

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2594047
• LogD (pH = 7.4): 3.2594047
• Log P: 3.2594047
• Molar Refractivity: 43.9496 cm^3
• Polarizability: 16.560596 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 33-36°C; 34-36 °C; 34-36 °C(lit.); 34-36°C
• Boiling Point: 218-220 °C(lit.); 218-220°C; 218-220°C
• Flash Point: 208.4 °F; 97°C(206°F); 98 °C; 98°C
• Density: 1.324

Safety Information

• Storage Warning: Toxic/Corrosive/Lachrymatory/Keep Cold
• RTECS: CY9039300
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 3417; UN3417
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H330-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3417 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Impurities: <1.5% 1,4-bis(bromomethyl)benzene; ≤0.5% α,α′-dibromo-p-xylene
• Linear Formula: CH3C6H4CH2Br

DETAILS

Sigma Aldrich - B83606

Packaging
25 g in glass bottle