(3-chlorophenyl)methanamine

• ChemBase ID: 89450
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: NCc1cc(ccc1)Cl
• Canonical SMILES: NCc1cccc(c1)Cl
• InChI: InChI=1S/C7H8ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
• InChIKey: BJFPYGGTDAYECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)methanamine
• IUPAC Traditional name: (3-chlorophenyl)methanamine
• Synonyms: m-Chlorobenzyl amine; (3-Chlorophenyl)methylamine; 3-Chlorobenzylamine 97%; 3-Chlorobenzylamine; (3-chlorophenyl)methanamine; 3-氯苄胺

Database IDs

• CAS Number: 4152-90-3
• EC Number: 223-985-0
• MDL Number: MFCD00040752
• Beilstein Number: 774509
• PubChem SID: 24847767; 162076330
• PubChem CID: 77802

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2720886
• LogD (pH = 7.4): -0.24276455
• Log P: 1.703059
• Molar Refractivity: 39.3362 cm^3
• Polarizability: 15.552232 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-112 °C/17 mmHg(lit.); 110-112°C/17mm; 226°C
• Flash Point: 208.4 °F; 98 °C; 98°C; 98°C(208°F)
• Density: 1.159; 1.159 g/mL at 25 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.559(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-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 2

Product Information

• Purity: 98%
• Linear Formula: ClC6H4CH2NH2

DETAILS

Sigma Aldrich - 127167

Packaging
5 g in glass bottle