3,3-difluoroazetidine hydrochloride

• ChemBase ID: 13781
• Molecular Formular: C3H6ClF2N
• Molecular Mass: 129.5362464
• Monoisotopic Mass: 129.01568332
• SMILES: N1CC(C1)(F)F.Cl
• Canonical SMILES: FC1(F)CNC1.Cl
• InChI: InChI=1S/C3H5F2N.ClH/c4-3(5)1-6-2-3;/h6H,1-2H2;1H
• InChIKey: CDBAEFXTCRKJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-difluoroazetidine hydrochloride
• IUPAC Traditional name: 3,3-difluoroazetidine hydrochloride
• Synonyms: 3,3-Difluoroazetidine hydrochloride; 3,3-Difluoroazetidine hydrochloride; 3,3-二氟三甲叉亚胺 盐酸盐

Database IDs

• CAS Number: 288315-03-7
• MDL Number: MFCD05663714
• PubChem SID: 160977088; 24884747
• PubChem CID: 2758247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28976655
• LogD (pH = 7.4): 0.3356222
• Log P: 0.3362393
• Molar Refractivity: 17.3924 cm^3
• Polarizability: 6.7264705 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C; 138-140°C; 138-140°C; 138-143 °C
• Hydrophobicity(logP): 1.003

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C3H5F2N · HCl

DETAILS

Sigma Aldrich - 665584

Packaging
500 mg in glass bottle