1-bromo-4-methylbenzene

• ChemBase ID: 77437
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: Brc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Br
• InChI: InChI=1S/C7H7Br/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
• InChIKey: ZBTMRBYMKUEVEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methylbenzene
• IUPAC Traditional name: P-bromotoluene
• Synonyms: 4-Methylbromobenzene; 4-Bromotoluene; 4-Bromotoluene; p-BROMOTOLUENE; 1-Bromo-4-methylbenzene; 4-溴甲苯

Database IDs

• CAS Number: 106-38-7
• EC Number: 203-391-8
• MDL Number: MFCD00000109
• Beilstein Number: 1903636
• Merck Index: 141439
• PubChem SID: 24892060; 162042309; 24850668
• PubChem CID: 7805

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2554197
• LogD (pH = 7.4): 3.2554197
• Log P: 3.2554197
• Molar Refractivity: 38.722 cm^3
• Polarizability: 14.834656 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26-29 °C(lit.); 26-29°C; 26-29°C; 26-31 °C
• Boiling Point: 183-184°C; 184 °C(lit.); 184°C
• Flash Point: 185 °F; 85 °C; 85°C(185°F)
• Density: 1.39; 1.39 g/mL at 25 °C(lit.); 1.410

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: XS7965600
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38; 22-38-51/53; R:36/37/38
• Safety Statements: 26-36/37; 28-61; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: purum
• Linear Formula: CH3C6H4Br

DETAILS

MP Biomedicals - 05204811

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B82200

Packaging
5, 100, 500 g in glass bottle