3-chloroaniline

• ChemBase ID: 89372
• Molecular Formular: C6H6ClN
• Molecular Mass: 127.57154
• Monoisotopic Mass: 127.01887688
• SMILES: Nc1cc(ccc1)Cl
• Canonical SMILES: Nc1cccc(c1)Cl
• InChI: InChI=1S/C6H6ClN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
• InChIKey: PNPCRKVUWYDDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloroaniline
• IUPAC Traditional name: 3-chloroaniline
• Synonyms: 3-Chloroaniline; 3-Chloroaniline; 1-amino-3-chlorobenzene; 3-氯苯胺

Database IDs

• CAS Number: 108-42-9
• EC Number: 203-581-0
• MDL Number: MFCD00007765
• Beilstein Number: 605969
• Merck Index: 142118
• PubChem SID: 24861962; 162076252; 24892479
• PubChem CID: 7932

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.744329
• LogD (pH = 7.4): 1.7483135
• Log P: 1.7483646
• Molar Refractivity: 35.5632 cm^3
• Polarizability: 13.330082 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -10°C; -11°C; -11--9 °C(lit.)
• Boiling Point: 230°C; 95-96 °C/11 mmHg(lit.); 95-96°C/11mm
• Flash Point: 118 °C; 123°C; 123°C(253°F); 244 °F; 244.4 °F
• Density: 1.206; 1.206 g/mL at 25 °C(lit.); 1.210
• Refractive Index: 1.594; 1.5940; n20/D 1.594; n20/D 1.594(lit.)
• Vapor Pressure: 1 mmHg ( 63.5 °C)

Safety Information

• Storage Warning: Toxic/Harmful/Air Sensitive/Store under Argon
• RTECS: BX0350000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2019; UN2019
• German water hazard class: 2; 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H373-H400-H410; H301-H311-H331-H373-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P311-P501; P280H-P273-P302+P352-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2019 6.1/PG 2

Product Information

• Purity: ≥95% (GC); ≥99.0% (GC); 98%; 99%
• Grade: PESTANAL®, analytical standard; puriss.; technical
• Linear Formula: ClC6H4NH2

DETAILS

Sigma Aldrich - C22407

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 35824

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