[(2-iodophenyl)methyl]dimethylamine

• ChemBase ID: 91312
• Molecular Formular: C9H12IN
• Molecular Mass: 261.10275
• Monoisotopic Mass: 261.00144739
• SMILES: N(Cc1c(cccc1)I)(C)C
• Canonical SMILES: CN(Cc1ccccc1I)C
• InChI: InChI=1S/C9H12IN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3
• InChIKey: ACPMQWGJRGTBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-iodophenyl)methyl]dimethylamine
• IUPAC Traditional name: [(2-iodophenyl)methyl]dimethylamine
• Synonyms: N,N-Dimethyl(2-iodophenyl)methylamine; N,N-Dimethyl-2-iodobenzylamine

Database IDs

• CAS Number: 10175-33-4
• MDL Number: MFCD06797846
• PubChem SID: 162078016
• PubChem CID: 12780305

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3878396
• LogD (pH = 7.4): 2.7132683
• Log P: 2.8435872
• Molar Refractivity: 57.9632 cm^3
• Polarizability: 22.402283 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88-90°C/1mm
• Refractive Index: 1.5851

Safety Information

• Storage Warning: Irritant/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon