1-bromo-4-(2H3)methyl(2H4)benzene

• ChemBase ID: 136663
• Molecular Formular: C7H7Br
• Molecular Mass: 171.03448
• Monoisotopic Mass: 169.97311222
• SMILES: c1cc(ccc1C)Br
• 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-(^2H₃)methyl(^2H₄)benzene
• IUPAC Traditional name: 1-bromo-4-(^2H₃)methyl(^2H₄)benzene
• Synonyms: 4-Bromotoluene-d7

Database IDs

• MDL Number: MFCD08704883
• PubChem SID: 162230933
• PubChem CID: 12222045

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: 14.922382 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.)
• Boiling Point: 184 °C(lit.)
• Density: 1.446 g/mL at 25 °C(lit.)
• Mass Shift: M+7

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 177.94 by atom % calculation
• Empirical Formula (Hill Notation): C7D7Br

DETAILS

Sigma Aldrich - 682160

包装
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