5-chloro-2-phenoxyaniline

• ChemBase ID: 19660
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: c1(c(cc(cc1)Cl)N)Oc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)N)Oc1ccccc1
• InChI: InChI=1S/C12H10ClNO/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8H,14H2
• InChIKey: SXEBHIMOUHBBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-phenoxyaniline
• IUPAC Traditional name: 5-chloro-2-phenoxyaniline
• Synonyms: 5-Chloro-2-phenoxyaniline; 5-Chloro-2-phenoxyaniline; 2-Amino-4-chlorophenyl phenyl ether; 5-氯-2-苯氧基苯胺; 2-氨基-4-氯二苯醚

Database IDs

• CAS Number: 93-67-4
• EC Number: 202-266-5
• MDL Number: MFCD00025217
• PubChem SID: 160982967; 24880062
• PubChem CID: 66738

CALCULATED PROPERTIES

• Acid pKa: 19.758337
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2484102
• LogD (pH = 7.4): 3.2486486
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.652779 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: H2NC6H3(Cl)OC6H5

DETAILS

Sigma Aldrich - 562939

Packaging
25, 500 g in glass bottle