7-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 89935
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N1C(=O)Cc2c1c(ccc2)Cl
• Canonical SMILES: O=C1Cc2c(N1)c(Cl)ccc2
• InChI: InChI=1S/C8H6ClNO/c9-6-3-1-2-5-4-7(11)10-8(5)6/h1-3H,4H2,(H,10,11)
• InChIKey: FPDLUAACCNVSQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 7-chloro-1,3-dihydroindol-2-one
• Synonyms: 7-Chloroindolin-2-one; 7-Chloro-1,3-dihydro-2H-indol-2-one; 7-Chloro-2-oxindole 97%; 7-Chloro-2-oxindole; 7-氯氧化吲哚

Database IDs

• CAS Number: 129295-32-5; 25369-33-9
• MDL Number: MFCD06656001
• PubChem SID: 162076790
• PubChem CID: 3731010

CALCULATED PROPERTIES

• Acid pKa: 11.635436
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6760945
• LogD (pH = 7.4): 1.6760699
• Log P: 1.6760949
• Molar Refractivity: 44.3897 cm^3
• Polarizability: 16.377008 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-222°C; 221-225 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C8H6ClNO

DETAILS

Sigma Aldrich - 691712

Packaging
1 g in glass bottle