3-chloro-4-(4-chlorophenoxy)aniline

• ChemBase ID: 20079
• Molecular Formular: C12H9Cl2NO
• Molecular Mass: 254.11196
• Monoisotopic Mass: 253.00611927
• SMILES: c1(c(cc(N)cc1)Cl)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1Cl)N
• InChI: InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
• InChIKey: OQOCWFFSZSSEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(4-chlorophenoxy)aniline
• IUPAC Traditional name: 3-chloro-4-(4-chlorophenoxy)aniline
• Synonyms: 3-Chloro-4-(4-chlorophenoxy)aniline; 3-Chloro-4-(4-chlorophenoxy)aniline; 3-氯-4-(4-氯苯氧基)苯胺

Database IDs

• CAS Number: 24900-79-6
• EC Number: 246-519-8
• MDL Number: MFCD00459649
• PubChem SID: 160983386; 24879924
• PubChem CID: 90644

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.848637
• LogD (pH = 7.4): 3.8526452
• Log P: 3.8526964
• Molar Refractivity: 66.6088 cm^3
• Polarizability: 25.551264 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-77 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H3NH2ClOC6H4Cl

DETAILS

Sigma Aldrich - 561274

Packaging
1, 5 g in glass bottle