4-methoxybenzene-1,3-diamine sulfuric acid hydrate

• ChemBase ID: 157097
• Molecular Formular: C7H14N2O6S
• Molecular Mass: 254.26086
• Monoisotopic Mass: 254.05725718
• SMILES: COc1ccc(cc1N)N.O.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.COc1ccc(cc1N)N.O
• InChI: InChI=1S/C7H10N2O.H2O4S.H2O/c1-10-7-3-2-5(8)4-6(7)9;1-5(2,3)4;/h2-4H,8-9H2,1H3;(H2,1,2,3,4);1H2
• InChIKey: JAYRYWNGILOCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-diamine sulfuric acid hydrate
• IUPAC Traditional name: 2,4 diaminoanisole sulfuric acid hydrate
• Synonyms: 4-Methoxy-m-phenylenediamine sulfate salt; 2,4-Diaminoanisole sulfate salt hydrate; 4-甲氧基-m-苯二胺 硫酸盐; 2,4-二氨基苯甲醚 硫酸盐 水合物

Database IDs

• CAS Number: 123333-56-2
• EC Number: 254-323-9
• MDL Number: MFCD00150108
• Beilstein Number: 8397141
• PubChem SID: 162251234; 24869764
• PubChem CID: 3078952

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25647333
• LogD (pH = 7.4): 0.14903498
• Log P: 0.15772264
• Molar Refractivity: 41.922 cm^3
• Polarizability: 15.125279 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 °C (dec.)(lit.)

Safety Information

• RTECS: CZ1593500
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 45-22-51/53-68
• Safety Statements: 53-45-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H341-H350-H411
• GHS Precautionary statements: P201-P273-P281-P308 + P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Linear Formula: CH3OC6H3(NH2)2·H2SO4·xH2O