7-chloro-1H,2H,3H,4H-cyclopenta[b]indole

• ChemBase ID: 137796
• Molecular Formular: C11H10ClN
• Molecular Mass: 191.6568
• Monoisotopic Mass: 191.05017701
• SMILES: c1cc2c(cc1Cl)c1c([nH]2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c1CCCc1[nH]2
• InChI: InChI=1S/C11H10ClN/c12-7-4-5-11-9(6-7)8-2-1-3-10(8)13-11/h4-6,13H,1-3H2
• InChIKey: HKLFFMNEWYOFPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1H,2H,3H,4H-cyclopenta[b]indole
• IUPAC Traditional name: 7-chloro-1H,2H,3H,4H-cyclopenta[b]indole
• Synonyms: 7-Chloro-1,2,3,4-tetrahydrocyclopent[b]indole; 7-Chloro-1,2,3,4-tetrahydrocyclopenta[b]indole; 7-氯-1,2,3,4-四氢环戊二烯[b]吲哚

Database IDs

• CAS Number: 302912-35-2
• MDL Number: MFCD02093727
• PubChem SID: 24874075; 162232057
• PubChem CID: 4343490

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4478316
• LogD (pH = 7.4): 3.4478316
• Log P: 3.4478316
• Molar Refractivity: 54.862 cm^3
• Polarizability: 22.048832 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 17.157253

PROPERTIES

Physical Property

• Melting Point: 132-135 °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: 95+%; 98%
• Empirical Formula (Hill Notation): C11H10ClN