3-bromo-9-phenyl-9H-carbazole

• ChemBase ID: 68529
• Molecular Formular: C18H12BrN
• Molecular Mass: 322.19858
• Monoisotopic Mass: 321.01531139
• SMILES: n1(c2ccc(cc2c2ccccc12)Br)c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)c1ccccc1n2c1ccccc1
• InChI: InChI=1S/C18H12BrN/c19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12H
• InChIKey: KUBSCXXKQGDPPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-9-phenyl-9H-carbazole
• IUPAC Traditional name: 3-bromo-9-phenylcarbazole
• Synonyms: 3-Bromo-N-phenylcarbazole; 3-Bromo-9-phenyl-9H-carbazole

Database IDs

• CAS Number: 1153-85-1
• MDL Number: MFCD11977305
• PubChem SID: 162034260
• PubChem CID: 18942624

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.741273
• LogD (pH = 7.4): 5.741273
• Log P: 5.741273
• Molar Refractivity: 96.0886 cm^3
• Polarizability: 35.986774 Å^3
• Polar Surface Area: 4.93 Å^2

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%