3,5-dichlorobenzene-1,2-diamine

• ChemBase ID: 143350
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: c1c(cc(c(c1N)N)Cl)Cl
• Canonical SMILES: Clc1cc(N)c(c(c1)Cl)N
• InChI: InChI=1S/C6H6Cl2N2/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,9-10H2
• InChIKey: YWPGZWRHHRUXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorobenzene-1,2-diamine
• IUPAC Traditional name: 3,5-dichlorobenzene-1,2-diamine
• Synonyms: 3,5-Dichloro-1,2-phenylenediamine; 3,5-Dichloro-1,2-diaminobenzene; (2-amino-3,5-dichlorophenyl)amine; 3,5-二氯-1,2-亚苯基二胺; 3,5-二氯-1,2-二氨基苯

Database IDs

• CAS Number: 5233-04-5
• MDL Number: MFCD00628987
• PubChem SID: 162237570
• PubChem CID: 4276835

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5229728
• LogD (pH = 7.4): 1.5234768
• Log P: 1.5234833
• Molar Refractivity: 45.0684 cm^3
• Polarizability: 16.399124 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-65 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H6Cl2N2

DETAILS

Sigma Aldrich - 714410

Packaging
5 g in glass bottle