3,6-dibromo-9-phenyl-9H-carbazole

• ChemBase ID: 144229
• Molecular Formular: C18H11Br2N
• Molecular Mass: 401.09464
• Monoisotopic Mass: 398.92582336
• SMILES: c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)Br)Br
• Canonical SMILES: Brc1ccc2c(c1)c1cc(Br)ccc1n2c1ccccc1
• InChI: InChI=1S/C18H11Br2N/c19-12-6-8-17-15(10-12)16-11-13(20)7-9-18(16)21(17)14-4-2-1-3-5-14/h1-11H
• InChIKey: JBWRZTKHMKVFMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromo-9-phenyl-9H-carbazole
• IUPAC Traditional name: 3,6-dibromo-9-phenylcarbazole
• Synonyms: 3,6-Dibromo-9-phenylcarbazole; 3,6-dibromo-9-phenylcarbazole

Database IDs

• CAS Number: 57103-20-5
• MDL Number: MFCD08276338
• PubChem SID: 162238445
• PubChem CID: 11025791

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.5100255
• LogD (pH = 7.4): 6.5100255
• Log P: 6.5100255
• Molar Refractivity: 103.7114 cm^3
• Polarizability: 38.61077 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-164 °C; 160-164°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 22-41-53
• Safety Statements: 26-36/39-60-61; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318-H413; H302-H318-H413
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501A; P280-P305 + P351 + P338

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C18H11Br2N

DETAILS

Sigma Aldrich - 731773

Packaging
1 g in glass bottle