5-chloro-2,3-dihydro-1H-indole

• ChemBase ID: 10236
• Molecular Formular: C8H8ClN
• Molecular Mass: 153.60882
• Monoisotopic Mass: 153.03452694
• SMILES: c1(ccc2c(c1)CCN2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CCN2
• InChI: InChI=1S/C8H8ClN/c9-7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2
• InChIKey: YMCIVAPEOZDEGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 5-chloro-2,3-dihydro-1H-indole
• Synonyms: 5-Chloro-2,3-dihydro-(1H)-indole; 5-Chloroindoline; 5-Chloro-2,3-dihydro-1H-indole; 5-Chloroindoline

Database IDs

• CAS Number: 25658-80-4
• MDL Number: MFCD01941330
• PubChem SID: 160973543
• PubChem CID: 117596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.063913
• LogD (pH = 7.4): 2.0896194
• Log P: 2.0899572
• Molar Refractivity: 44.3662 cm^3
• Polarizability: 16.192802 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-98°C/0.3mm; 93-98°C/0.4mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 96%