4-methoxybenzene-1,2-diamine dihydrochloride

• ChemBase ID: 149456
• Molecular Formular: C7H12Cl2N2O
• Molecular Mass: 211.08898
• Monoisotopic Mass: 210.03266837
• SMILES: COc1ccc(c(c1)N)N.Cl.Cl
• Canonical SMILES: COc1ccc(c(c1)N)N.Cl.Cl
• InChI: InChI=1S/C7H10N2O.2ClH/c1-10-5-2-3-6(8)7(9)4-5;;/h2-4H,8-9H2,1H3;2*1H
• InChIKey: SXCHMHOBHJOXGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,2-diamine dihydrochloride
• IUPAC Traditional name: 4-methoxybenzene-1,2-diamine dihydrochloride
• Synonyms: 3,4-Diaminoanisole dihydrochloride; 4-Methoxy-o-phenylenediamine dihydrochloride; 3,4-二氨基苯甲醚 二盐酸盐; 4-甲氧基邻苯二胺 二盐酸盐; 4-甲氧基邻苯二胺.二盐酸盐

Database IDs

• CAS Number: 59548-39-9
• EC Number: 261-801-0
• MDL Number: MFCD00052003
• Beilstein Number: 3699636
• PubChem SID: 24859645; 162243621; 24896599
• PubChem CID: 3085161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.052331187
• LogD (pH = 7.4): 0.15622127
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.124485 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-209 °C (dec.)(lit.); ca 219°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97+%; 98%
• Grade: purum
• Linear Formula: CH3OC6H3(NH2)2·2HCl

DETAILS

Sigma Aldrich - M20404

Packaging
1, 10 g in glass bottle