2,6-dichlorobenzene-1,4-diamine

• ChemBase ID: 88886
• Molecular Formular: C6H6Cl2N2
• Molecular Mass: 177.03124
• Monoisotopic Mass: 175.99080356
• SMILES: Clc1cc(cc(c1N)Cl)N
• Canonical SMILES: Nc1cc(Cl)c(c(c1)Cl)N
• InChI: InChI=1S/C6H6Cl2N2/c7-4-1-3(9)2-5(8)6(4)10/h1-2H,9-10H2
• InChIKey: HQCHAOKWWKLXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichlorobenzene-1,4-diamine
• IUPAC Traditional name: 2,6-dichlorobenzene-1,4-diamine
• Synonyms: 1,4-Diamino-2,6-dichlorobenzene; 2,6-Dichloro-1,4-phenylenediamine 98%; 2,5-Diamino-1,3-dichlorobenzene; 2,6-Dichloro-p-phenylenediamine; 2,5-二氨基-1,3-二氯苯; 2,6-二氯对苯二胺

Database IDs

• CAS Number: 609-20-1
• EC Number: 210-184-6
• MDL Number: MFCD00025369
• Beilstein Number: 2209257
• PubChem SID: 24862294; 162075784
• PubChem CID: 11860

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4938159
• LogD (pH = 7.4): 1.5230967
• Log P: 1.5234833
• Molar Refractivity: 45.0684 cm^3
• Polarizability: 16.412159 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-127 °C
• Flash Point: 113 °C; 235.4 °F

Safety Information

• Storage Warning: Irritant
• RTECS: SS9175000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-40-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H334-H351
• GHS Precautionary statements: P261-P281-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: 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

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C6H6Cl2N2