2-chloro-4-fluoro-5-methylaniline

• ChemBase ID: 93281
• Molecular Formular: C7H7ClFN
• Molecular Mass: 159.5885832
• Monoisotopic Mass: 159.02510513
• SMILES: Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: Fc1cc(Cl)c(cc1C)N
• InChI: InChI=1S/C7H7ClFN/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,10H2,1H3
• InChIKey: OXINUINVVAJJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-5-methylaniline
• IUPAC Traditional name: 2-chloro-4-fluoro-5-methylaniline
• Synonyms: 5-Amino-4-chloro-2-fluorotoluene; 6-Chloro-4-fluoro-m-toluidine; 2-Chloro-4-fluoro-5-methylaniline 99%; 2-Chloro-4-fluoro-5-methylaniline; 6-氯-4-氟间甲苯胺; 2-氯-4-氟-5-甲基苯胺

Database IDs

• CAS Number: 124185-35-9
• MDL Number: MFCD00055369
• PubChem SID: 162079966
• PubChem CID: 2724818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4039958
• LogD (pH = 7.4): 2.4044816
• Log P: 2.4044878
• Molar Refractivity: 40.8208 cm^3
• Polarizability: 14.819785 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C(lit.); 70-73°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: ClC6H2(F)(CH3)NH2