6-chloro-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 148551
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c1cc2c(cc1Cl)c1c([nH]2)CCCC1
• Canonical SMILES: Clc1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C12H12ClN/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h5-7,14H,1-4H2
• InChIKey: CNQQPGJXOHSTQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-chloro-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 6-Chloro-1,2,3,4-tetrahydrocarbazole; 6-氯-1,2,3,4-四氢咔唑

Database IDs

• CAS Number: 36684-65-8
• MDL Number: MFCD00541331
• PubChem SID: 24873957; 162242726
• PubChem CID: 326615

CALCULATED PROPERTIES

• Acid pKa: 17.163774
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.8924003
• LogD (pH = 7.4): 3.8924003
• Log P: 3.8924003
• Molar Refractivity: 59.463 cm^3
• Polarizability: 23.895008 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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%
• Empirical Formula (Hill Notation): C12H12ClN

DETAILS

Sigma Aldrich - 517577

Packaging
1 g in glass bottle