3-chloro-2-methylaniline

• ChemBase ID: 69851
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: Nc1c(c(ccc1)Cl)C
• Canonical SMILES: Cc1c(N)cccc1Cl
• InChI: InChI=1S/C7H8ClN/c1-5-6(8)3-2-4-7(5)9/h2-4H,9H2,1H3
• InChIKey: ZUVPLKVDZNDZCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-methylaniline
• IUPAC Traditional name: 2-methyl-3-chloroaniline
• Synonyms: 2-Amino-6-chlorotoluene; 3-Chloro-o-toluidine; 3-Chloro-2-methylaniline; 2-AMINO-6-CHLOROTOLUENE; 3-Chloro-2-methylaniline; 2-氨基-6-氯甲苯; 3-氯邻甲苯胺; 3-氯-2-甲基苯胺

Database IDs

• CAS Number: 87-60-5
• EC Number: 201-756-6
• MDL Number: MFCD00007766
• Beilstein Number: 471697
• PubChem SID: 162035576; 24855063; 24846547
• PubChem CID: 6894

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2577407
• LogD (pH = 7.4): 2.2617347
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.092844 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 2 °C(lit.); 2°C
• Boiling Point: 115-117 °C/10 mmHg(lit.); 245°C
• Flash Point: 113 °C; 113°C(235°F); 235.4 °F
• Density: 1.185 g/mL at 25 °C(lit.); 1.188
• Refractive Index: 1.5890; n20/D 1.588; n20/D 1.588(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: XU4760000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 3429; UN3429
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38; 22-34-43-51/53
• Safety Statements: 26-28-36/37; 26-36/37/39-45-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H334; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-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 3429 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%; 98+%; 99%
• Grade: technical
• Linear Formula: ClC6H3(CH3)NH2

DETAILS

MP Biomedicals - 05224527

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101621

Packaging
100 g in glass bottle