4-bromo-3-chloroaniline

• ChemBase ID: 6819
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(cc(N)ccc1Br)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
• InChIKey: QLYHPNUFNZJXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-chloroaniline
• IUPAC Traditional name: 4-bromo-3-chloroaniline
• Synonyms: 4-Bromo-3-chloroaniline; 4-Bromo-3-chloroaniline; 4-溴-3-氯苯胺

Database IDs

• CAS Number: 21402-26-6
• EC Number: 244-370-3
• MDL Number: MFCD00041311
• Beilstein Number: 1210160
• PubChem SID: 24862496; 160970126
• PubChem CID: 88888

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5157561
• LogD (pH = 7.4): 2.5171
• Log P: 2.5171173
• Molar Refractivity: 43.186 cm^3
• Polarizability: 16.255907 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 61-62°C; 61-66°C; 66 - 68°C
• Flash Point: >100 °C; >212 °F
• Hydrophobicity(logP): 2.729

Safety Information

• Storage Warning: Harmful; IRRITANT, TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-33; 22
• Safety Statements: 28-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H311-H302-H332-H373
• GHS Precautionary statements: P280H-P302+P352-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 96%; 97%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C6H5BrClN

DETAILS

Sigma Aldrich - 36523

Legal Information
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