2-chlorobenzene-1,4-diamine; sulfuric acid

• ChemBase ID: 110398
• Molecular Formular: C6H9ClN2O4S
• Molecular Mass: 240.66466
• Monoisotopic Mass: 239.99715546
• SMILES: OS(=O)(=O)O.Nc1ccc(N)c(Cl)c1
• Canonical SMILES: OS(=O)(=O)O.Nc1ccc(c(c1)Cl)N
• InChI: InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
• InChIKey: GQFGHCRXPLROOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorobenzene-1,4-diamine; sulfuric acid
• IUPAC Traditional name: 2-chlorobenzene-1,4-diamine; sulfuric acid
• Synonyms: 2-Chloro-1,4-diaminobenzene monosulfate; 2-Chloro-p-phenylenediamine monosulfate; 2-Chloro-1,4-diaminobenzene sulfate; 2-Chloro-p-phenylenediamine sulfate; o-CHLORO-p-PHENYLENEDIAMINE SULFATE; 2-Chlorobenzene-1,4-diamine sulfate; 2-chlorobenzene-1,4-diamine; sulfuric acid; 2-氯-1,4-苯二胺 单硫酸盐; 2-氯对苯二胺 单硫酸盐; 2-氯对亚苯基二胺 硫酸

Database IDs

• CAS Number: 61702-44-1
• EC Number: 262-915-3
• MDL Number: MFCD00013004
• Beilstein Number: 8441373
• PubChem SID: 162095871; 24854556
• PubChem CID: 22584

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7435269
• LogD (pH = 7.4): 0.91670954
• Log P: 0.9194386
• Molar Refractivity: 40.2636 cm^3
• Polarizability: 14.48276 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C; 251°C; 251-253°C
• Hydrophobicity(logP): 0.765

Safety Information

• RTECS: CZ1581000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21-36/37/38; R:22
• Safety Statements: 26-36/37/39; 9-26-36/37-60; S:36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC/T); 95%; 95+%
• Grade: technical
• Salt Data: H2SO4
• Ignition Residue: ≤1%
• Empirical Formula (Hill Notation): C6H7ClN2 · H2SO4

DETAILS

MP Biomedicals - 05214846

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 24240

Packaging
100 g in poly bottle