(2,3-dichlorophenyl)methanamine

• ChemBase ID: 52369
• Molecular Formular: C7H7Cl2N
• Molecular Mass: 176.04318
• Monoisotopic Mass: 174.99555459
• SMILES: NCc1c(c(ccc1)Cl)Cl
• Canonical SMILES: NCc1cccc(c1Cl)Cl
• InChI: InChI=1S/C7H7Cl2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H,4,10H2
• InChIKey: JHBVZGONNIVXFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dichlorophenyl)methanamine
• IUPAC Traditional name: (2,3-dichlorophenyl)methanamine
• Synonyms: 2,3-Dichlorobenzyl amine; 2,3-Dichlorobenzylamine; 2,3-Dichlorobenzylamine; (2,3-Dichlorophenyl)MethanaMine; 2,3-二氯苄胺

Database IDs

• CAS Number: 39226-95-4
• EC Number: 202-382-6; 000-000-0
• MDL Number: MFCD00047927
• Beilstein Number: 2639296
• PubChem SID: 162057132; 24878391
• PubChem CID: 587625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.62453413
• LogD (pH = 7.4): 0.6067397
• Log P: 2.3071036
• Molar Refractivity: 44.141 cm^3
• Polarizability: 17.46834 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-126/15mm; 124-126°C/15mm; 136-140 °C/18 mmHg(lit.)
• Flash Point: 105 °C; 105°C(221°F); 221 °F
• Density: 1.321; 1.321 g/mL at 25 °C(lit.)
• Refractive Index: 1.5820; n20/D 1.583(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 3

Product Information

• Purity: 97%
• Linear Formula: Cl2C6H3CH2NH2

DETAILS

Sigma Aldrich - 539341

Packaging
25 mL in glass bottle