3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

• ChemBase ID: 158451
• Molecular Formular: C12H10Cl2F3NO
• Molecular Mass: 312.1151096
• Monoisotopic Mass: 311.00915397
• SMILES: c1cc(cc(c1)N1CC(C(C1=O)Cl)CCl)C(F)(F)F
• Canonical SMILES: ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2
• InChIKey: OQZCSNDVOWYALR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(chloromethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
• IUPAC Traditional name: flurochloridone
• Synonyms: Flurochloridon; 氟咯草酮

Database IDs

• CAS Number: 61213-25-0
• EC Number: 262-661-3
• MDL Number: MFCD00144317
• Beilstein Number: 1544703
• PubChem SID: 24862487; 162252587
• PubChem CID: 91677

CALCULATED PROPERTIES

• Acid pKa: 15.907863
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2489216
• LogD (pH = 7.4): 3.2489216
• Log P: 3.2489216
• Molar Refractivity: 66.4408 cm^3
• Polarizability: 25.023094 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: UY5746500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C12H10Cl2F3NO

DETAILS

Sigma Aldrich - 36517

Legal Information
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