4-chloro-3-methylaniline

• ChemBase ID: 19152
• Molecular Formular: C7H8ClN
• Molecular Mass: 141.59812
• Monoisotopic Mass: 141.03452694
• SMILES: c1c(c(cc(c1)N)C)Cl
• Canonical SMILES: Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C7H8ClN/c1-5-4-6(9)2-3-7(5)8/h2-4H,9H2,1H3
• InChIKey: HIHCTGNZNHSZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methylaniline
• IUPAC Traditional name: 3-methyl-4-chloroaniline
• Synonyms: 5-Amino-3-chlorotoluene, 4-Chloro-m-toluidine; 4-Chloro-3-methyl-benzenamine; 3-Methyl-4-chloroaniline; NSC 72329; 4-Chloro-m-toluidine; 4-Chloro-3-methylaniline; 5-Amino-2-chlorotoluene; 4-Chloro-3-methylaniline 99%; 4-Chloro-3-methylaniline; 4-氯间甲苯胺; 4-氯-3-甲基苯胺

Database IDs

• CAS Number: 7149-75-9
• MDL Number: MFCD00066332
• Beilstein Number: 636522
• PubChem SID: 24877620; 160982459
• PubChem CID: 23536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2537265
• LogD (pH = 7.4): 2.2616835
• Log P: 2.261786
• Molar Refractivity: 40.6044 cm^3
• Polarizability: 15.080498 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Green Solid
• Melting Point: 78-80°C; 82-85°C; 82-86 °C(lit.); 83-84°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2239
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H373
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ClC6H3(CH3)NH2

DETAILS

Sigma Aldrich - 528854

Packaging
5 g in glass bottle