4-(2-phenyldiazen-1-yl)benzene-1,3-diamine hydrochloride

• ChemBase ID: 138768
• Molecular Formular: C12H13ClN4
• Molecular Mass: 248.71142
• Monoisotopic Mass: 248.08287412
• SMILES: c1ccc(cc1)/N=N/c1ccc(cc1N)N.Cl
• Canonical SMILES: Nc1ccc(c(c1)N)/N=N/c1ccccc1.Cl
• InChI: InChI=1S/C12H12N4.ClH/c13-9-6-7-12(11(14)8-9)16-15-10-4-2-1-3-5-10;/h1-8H,13-14H2;1H
• InChIKey: MCTQNEBFZMBRSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenyldiazen-1-yl)benzene-1,3-diamine hydrochloride
• IUPAC Traditional name: 4-(2-phenyldiazen-1-yl)benzene-1,3-diamine hydrochloride
• Synonyms: 4-Phenylazo-m-phenylenediamine monohydrochloride; Basic Orange 2; Chrysoidine Y; Chrysoidine G; 4-苯基偶氮-1,3-苯二胺 单盐酸盐; 碱性橙 2; 黄叱精 Y; 柯衣定 G

Database IDs

• CAS Number: 532-82-1
• EC Number: 208-545-8
• MDL Number: MFCD00012976
• Beilstein Number: 3724653
• PubChem SID: 24856469; 162233019
• PubChem CID: 10771
• Color Index Number: 11270

CALCULATED PROPERTIES

• Acid pKa: 18.0599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.716237
• LogD (pH = 7.4): 2.7212236
• Log P: 2.7212875
• Molar Refractivity: 69.7778 cm^3
• Polarizability: 23.847143 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 °C (dec.)(lit.)
• Absorption Wavelength: λmax 449 nm

Safety Information

• RTECS: ST3380000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-38-41-50/53-68
• Safety Statements: 23-26-36/37/39-46-60-61
• GHS Pictograms: GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H341-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Gloves; Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: for microscopy (Bact., Bot., Vit.)
• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C12H12N4 · HCl

DETAILS

Sigma Aldrich - 27240

Packaging
25, 100 g in poly bottle

Sigma Aldrich - 214493

Packaging
50 g in glass bottle