1-(3-bromophenyl)pyrrolidine

• ChemBase ID: 92525
• Molecular Formular: C10H12BrN
• Molecular Mass: 226.11298
• Monoisotopic Mass: 225.01531139
• SMILES: N1(c2cc(ccc2)Br)CCCC1
• Canonical SMILES: Brc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C10H12BrN/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h3-5,8H,1-2,6-7H2
• InChIKey: SKCNYQBWULWGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)pyrrolidine
• IUPAC Traditional name: 1-(3-bromophenyl)pyrrolidine
• Synonyms: 1-(3-bromophenyl)pyrrolidine; 1-(3-Bromophenyl)pyrrolidine 97%

Database IDs

• CAS Number: 219928-13-9
• MDL Number: MFCD04112531
• PubChem SID: 162079223
• PubChem CID: 7016459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.255109
• LogD (pH = 7.4): 3.2558305
• Log P: 3.2558398
• Molar Refractivity: 55.6504 cm^3
• Polarizability: 20.832191 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/0.1mm

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%; 97%