3-chloro-4-methylaniline

• ChemBase ID: 87363
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: Nc1ccc(c(c1)Cl)C
• Canonical SMILES: Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C7H8ClN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3
• InChIKey: RQKFYFNZSHWXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylaniline
• IUPAC Traditional name: 3-chloro-P-toluidine
• Synonyms: 4-Amino-2-chlorotoluene; 3-Chloro-4-methylaniline; 2-Chloro-4-aminotoluene; 3-Chloro-4-methylbenzenamine; 3-Chloro-p-toluidine; Gull toxicant; DRC-1339; CPTH; Starlicide; 3-Chloro-4-methylaniline; 3-Chloro-4-methylaniline; 3-Chloro-p-toluidine; 2-Chloro-4-aminotoluene; 4-AMINO-2-CHLOROTOLUENE; 3-氯-4-甲基苯胺; 2-氯-4-氨基甲苯; 3-氯对甲苯胺; 4-氨基-2-氯甲苯; 3-氯-4-甲基苯胺

Database IDs

• CAS Number: 33240-95-8; 95-74-9
• EC Number: 202-446-3
• MDL Number: MFCD00007773
• Beilstein Number: 636511
• PubChem SID: 24862777; 24854163; 162074468
• PubChem CID: 7255
• Chemspider ID: 6985
• Wikipedia Title: Starlicide

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.248851
• LogD (pH = 7.4): 2.2616208
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.092414 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in hot water
• Apperance: Yellow to brown liquid
• Melting Point: 22-24°C; 24°C; 24-25 °C(lit.); 24-25°C
• Boiling Point: 236-238°C; 237-238 °C; 237-238 °C(lit.); 237-238°C
• Flash Point: 100 °C; 100°C; 130°C(266°F); 212 °F
• Density: 1.167; 1.167 g/cm^3; 1.167 g/mL at 25 °C; 1.180
• Refractive Index: 1.5840; n20/D 1.584(lit.)

Safety Information

• Storage Warning: Toxic
• RTECS: XU5111000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X
• UN Number: 2239; UN2239
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38; 24/25-36/38-43-50/53
• Safety Statements: 26-28-36/37; 26-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• LD50: 1500 mg/kg (oral, rat)
• GHS Hazard statements: H301-H311-H315-H317-H319-H410; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P273-P280-P301 + P310-P305 + P351 + P338-P312-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2239 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%; 99%
• Grade: PESTANAL®, analytical standard
• Linear Formula: ClC6H3(CH3)NH2

DETAILS

MP Biomedicals - 05214450

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 236322

Packaging
50, 500 g in glass bottle

Sigma Aldrich - 101648

Legal Information
DuPont product

Sigma Aldrich - 36761

Legal Information
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