2-(bromomethyl)-1,1-difluorocyclopropane

• ChemBase ID: 54698
• Molecular Formular: C4H5BrF2
• Molecular Mass: 170.9833064
• Monoisotopic Mass: 169.9542686
• SMILES: C1(C(C1)(F)F)CBr
• Canonical SMILES: BrCC1CC1(F)F
• InChI: InChI=1S/C4H5BrF2/c5-2-3-1-4(3,6)7/h3H,1-2H2
• InChIKey: TUDJNSKRXIUOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-1,1-difluorocyclopropane
• IUPAC Traditional name: 2-(bromomethyl)-1,1-difluorocyclopropane
• Synonyms: 1-Bromomethyl-2,2-difluorocyclopropane; 1-Bromomethyl-2,2-difluorocyclopropane; (2,2-Difluorocycloprop-1-yl)methyl bromide; 2-(Bromomethyl)-1,1-difluorocyclopropane

Database IDs

• CAS Number: 77613-65-1
• MDL Number: MFCD06797749
• PubChem SID: 162059461
• PubChem CID: 2761402

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.6643734
• LogD (pH = 7.4): 1.6643734
• Log P: 1.6643734
• Molar Refractivity: 26.4176 cm^3
• Polarizability: 10.144948 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-107°C; 108-109°C

Safety Information

• Storage Warning: Flammable/Lachrymatory/Irritant
• European Hazard Symbols: X
• UN Number: UN1992
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06
• GHS Hazard statements: H331-H302-H312-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P405-P501A

Product Information

• Purity: 97%; 98%