4-chloroaniline

• ChemBase ID: 69518
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: c1(ccc(cc1)Cl)N
• Canonical SMILES: Nc1ccc(cc1)Cl
• InChI: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
• InChIKey: QSNSCYSYFYORTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloroaniline
• IUPAC Traditional name: 4-chloroaniline
• Synonyms: p-Aminochlorobenzene; 4-Chloro-1-aminobenzene; 4-Chloroaniline; 4-Chlorobenzenamine; 4-Amino-1-chlorobenzene; 4-Aminochlorobenzene; 1-Amino-4-chlorobenzene; NSC 36941; 4-Chlorophenylamine; p-chloroaniline; 4-Chloroaniline; 4-Chlorobenzenamine; 4-Chloroaniline; 4-氯苯胺

Database IDs

• CAS Number: 106-47-8
• EC Number: 203-401-0
• MDL Number: MFCD00007835
• Beilstein Number: 471359
• Merck Index: 142118
• PubChem SID: 24853977; 24861961; 24871344; 162035244; 24892480
• PubChem CID: 7812
• CHEMBL: 15888
• Chemspider ID: 7524
• KEGG ID: C14450
• Wikipedia Title: 4-Chloroaniline

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7441368
• LogD (pH = 7.4): 1.748311
• Log P: 1.7483646
• Molar Refractivity: 35.5632 cm^3
• Polarizability: 13.317585 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 2.6 g/litre at 20 °C (Scheunert, 1981) in water
• Apperance: pale yellow solid
• Melting Point: 67-70 °C; 67-70 °C(lit.); 67-72°C; 67-72°C; 69-72 °C; 70-72 °C; 72.5°C
• Boiling Point: 232 °C(lit.); 232°C; 232°C
• Flash Point: 113 °C; 120 °C; 120°C; 120°C(248°F); 248 °F
• Density: 1.14; 1.43 g·cm^-3; 1.430
• Vapor Pressure: 0.15 mmHg ( 25 °C)
• Vapor Density: 4.4 (vs air)

Safety Information

• Storage Warning: IRRITANT; Toxic/Carcinogenic/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• RTECS: BX0700000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2018; UN2018
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 45-23/24/25-43-50/53
• Safety Statements: 53-45-60-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: Very toxic, possible carcinogen. Absorbed through skin.
• GHS Hazard statements: H301-H311-H317-H331-H350-H410; H301-H311-H331-H317-H350-H400-H410
• GHS Precautionary statements: P201-P261-P273-P280-P301 + P310-P311; P261-P301+P310-P361-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2018 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); ≥99%; ≥99.0% (GC); 95+%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard; puriss.; technical
• Shelf Life: (limited shelf life, expiry date on the label)
• Purified By: sublimation
• Linear Formula: ClC6H4NH2

DETAILS

Sigma Aldrich - C22415

Packaging
1 kg in poly bottle
5, 100, 500 g in glass bottle

Sigma Aldrich - 477222

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 35823

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH