(3,5-dichlorophenyl)methanamine

• ChemBase ID: 52371
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: NCc1cc(cc(c1)Cl)Cl
• Canonical SMILES: NCc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C7H7Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
• InChIKey: ICIJWOWQUHHETJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dichlorophenyl)methanamine
• IUPAC Traditional name: (3,5-dichlorophenyl)methanamine
• Synonyms: 3,5-Dichlorobenzylamine; 3,5-Dichlorobenzylamine; 3,5-二氯苄胺

Database IDs

• CAS Number: 39989-43-0
• EC Number: 000-000-0
• MDL Number: MFCD00052681
• Beilstein Number: 3237459
• PubChem SID: 162057134
• PubChem CID: 457602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6508825
• LogD (pH = 7.4): 0.4726012
• Log P: 2.3071036
• Molar Refractivity: 44.141 cm^3
• Polarizability: 17.43706 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 141-144°C/15mm; 141-144°C/15mm
• Density: 1.32; 1.320
• Refractive Index: 1.5760

Safety Information

• Storage Warning: Air Sensitive; CORROSIVE; Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%