1-[bromo(2H2)methyl](1-2H)cyclopropane

• ChemBase ID: 162960
• Molecular Formular: C4H7Br
• Molecular Mass: 135.00238
• Monoisotopic Mass: 133.97311222
• SMILES: C1CC1CBr
• Canonical SMILES: BrCC1CC1
• InChI: InChI=1S/C4H7Br/c5-3-4-1-2-4/h4H,1-3H2
• InChIKey: AEILLAXRDHDKDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bromo(^2H₂)methyl](1-^2H)cyclopropane
• IUPAC Traditional name: 1-[bromo(^2H₂)methyl](1-^2H)cyclopropane
• Synonyms: 1-(Bromomethyl-d2)cyclopropane-d1; Cyclopropanemethyl-d3 Bromide; Cyclopropylcarbinyl-d3 Bromide; Cyclopropylmethyl-d3 Bromide; (Bromomethyl-d2)cyclopropane-1-d1

Database IDs

• CAS Number: 1219799-17-3
• PubChem SID: 162257095
• PubChem CID: 71314256

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.8020873
• LogD (pH = 7.4): 1.8020873
• Log P: 1.8020873
• Molar Refractivity: 26.2378 cm^3
• Polarizability: 10.160488 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B685332

Labelled Bromomethylcyclopropane.