3-bromo-1,2,4,5-tetramethylbenzene

• ChemBase ID: 145796
• Molecular Formular: C10H13Br
• Molecular Mass: 213.11422
• Monoisotopic Mass: 212.02006242
• SMILES: Cc1cc(c(c(c1C)Br)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1C)Br)C
• InChI: InChI=1S/C10H13Br/c1-6-5-7(2)9(4)10(11)8(6)3/h5H,1-4H3
• InChIKey: WJKBPTLQJXKEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1,2,4,5-tetramethylbenzene
• IUPAC Traditional name: 3-bromo-1,2,4,5-tetramethylbenzene
• Synonyms: 3-Bromodurene; 1-Bromo-2,3,5,6-tetramethylbenzene; 3-Bromo-1,2,4,5-tetramethylbenzene; 1-溴-2,3,5,6-四甲苯; 1-溴-2,3,5,6-四甲基苯

Database IDs

• CAS Number: 1646-53-3
• EC Number: 216-707-4
• MDL Number: MFCD00000070
• Beilstein Number: 2207158
• PubChem SID: 162239998; 24855035
• PubChem CID: 74240

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.795684
• LogD (pH = 7.4): 4.795684
• Log P: 4.795684
• Molar Refractivity: 53.8456 cm^3
• Polarizability: 20.089312 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62°C; 60-62 °C(lit.)
• Boiling Point: 111-113 °C/6 mmHg(lit.); 115-120°C/5mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: HC6(CH3)4Br

DETAILS

Sigma Aldrich - 250104

Packaging
1, 10 g in glass bottle