3,6-dibromo-9H-carbazole

• ChemBase ID: 70573
• Molecular Formular: C12H7Br2N
• Molecular Mass: 324.99868
• Monoisotopic Mass: 322.89452323
• SMILES: [nH]1c2ccc(cc2c2cc(ccc12)Br)Br
• Canonical SMILES: Brc1ccc2c(c1)c1cc(Br)ccc1[nH]2
• InChI: InChI=1S/C12H7Br2N/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H
• InChIKey: FIHILUSWISKVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dibromo-9H-carbazole
• IUPAC Traditional name: 3,6-dibromo-9H-carbazole
• Synonyms: 3,6-Dibromo-9H-carbazole; 3,6-Dibromocarbazole; 3,6-dibromocarbazole; 3,6-二溴咔唑

Database IDs

• CAS Number: 6825-20-3
• MDL Number: MFCD00004961
• PubChem SID: 24855676; 24865524; 162036288
• PubChem CID: 274874

CALCULATED PROPERTIES

• Acid pKa: 14.794287
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.628391
• LogD (pH = 7.4): 4.628391
• Log P: 4.628391
• Molar Refractivity: 68.7178 cm^3
• Polarizability: 28.43314 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.); 204-206°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 90%; 95+%; 97%; 98%; 99%
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H7Br2N

DETAILS

Sigma Aldrich - 410411

Packaging
5 g in glass bottle

Sigma Aldrich - 259004

Packaging
5 g in glass bottle