benzene-1,3-diamine dihydrochloride

• ChemBase ID: 85757
• Molecular Formular: C6H10Cl2N2
• Molecular Mass: 181.063
• Monoisotopic Mass: 180.02210369
• SMILES: Nc1cccc(c1)N.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)N.Cl.Cl
• InChI: InChI=1S/C6H8N2.2ClH/c7-5-2-1-3-6(8)4-5;;/h1-4H,7-8H2;2*1H
• InChIKey: SVTOYMIYCMHPIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene-1,3-diamine dihydrochloride
• IUPAC Traditional name: developer C dihydrochloride
• Synonyms: m-Phenylenediamine dihydrochloride; benzene-1,3-diamine dihydrochloride; 间苯二胺 二盐酸盐; 间苯二胺二盐酸盐

Database IDs

• CAS Number: 541-69-5
• EC Number: 208-790-0
• MDL Number: MFCD00012975
• Beilstein Number: 3911748
• Merck Index: 147283
• PubChem SID: 162072873; 24887308
• PubChem CID: 10941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.026369793
• LogD (pH = 7.4): 0.31023648
• Log P: 0.3153939
• Molar Refractivity: 35.4588 cm^3
• Polarizability: 12.615376 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 260°C dec.

Safety Information

• RTECS: SS9800000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 23/24/25-36-43-50/53-68; 23/24/25-36-43-68-50/53
• Safety Statements: 1/2-28-36/37-45-60-61; 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H317-H319-H331-H341-H410; H301-H311-H331-H319-H317-H341-H400-H410
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338-P311; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: ≥99.0% (AT); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H8N2 · 2HCl

DETAILS

Sigma Aldrich - 78450

Packaging
100, 500 g in glass bottle