4-(4-chlorophenoxy)aniline

• ChemBase ID: 20149
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: O(c1ccc(N)cc1)c1ccc(Cl)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,14H2
• InChIKey: YTISFYMPVILQRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)aniline
• IUPAC Traditional name: 4-(4-chlorophenoxy)aniline
• Synonyms: 4'-Chloro-4-Amino Diphenyl Ether; 4-AMINO-4'-CHLORODIPHENYL ETHER; 4-(4-Chlorophenoxy)aniline; 4-Amino-4'-chlorodiphenyl ether; 4-(4-Chlorophenoxy)aniline; 4-(4-Chlorophenoxy)aniline; 4-Amino-4'-chlorodiphenyl ether; 4'-氯-4-氨基二苯醚; 4-氨基-4-氯联苯醚

Database IDs

• CAS Number: 101-79-1
• EC Number: 202-976-5
• MDL Number: MFCD00043925
• PubChem SID: 160983456
• PubChem CID: 7578

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2313673
• LogD (pH = 7.4): 3.2484298
• Log P: 3.2486517
• Molar Refractivity: 61.804 cm^3
• Polarizability: 23.649393 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-103°C; 99-103 °C; 99-103°C
• Boiling Point: 205°C/12mm

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Carcinogenic/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• RTECS: BX1770000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41-43; 36/37/38-40
• Safety Statements: 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335; H351-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10ClNO

DETAILS

MP Biomedicals - 05211448

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 695386

Packaging
5, 25 g in glass bottle