1-N-(4-methoxyphenyl)benzene-1,4-diamine hydrochloride

• ChemBase ID: 104104
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: Cl.COc1ccc(Nc2ccc(N)cc2)cc1
• Canonical SMILES: COc1ccc(cc1)Nc1ccc(cc1)N.Cl
• InChI: InChI=1S/C13H14N2O.ClH/c1-16-13-8-6-12(7-9-13)15-11-4-2-10(14)3-5-11;/h2-9,15H,14H2,1H3;1H
• InChIKey: HPQQXLXIGHOKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-methoxyphenyl)benzene-1,4-diamine hydrochloride
• IUPAC Traditional name: 1-N-(4-methoxyphenyl)benzene-1,4-diamine hydrochloride
• Synonyms: 4-AMINO-4'-METHOXYDIPHENYLAMINE HYDROCHLORIDE; N-(p-Methoxyphenyl)-p-phenylenediamine; Variamine Blue B Base; 4-Amino-4′-methoxydiphenylamine hydrochloride; p-AMINO-p-METHOXY-DIPHENYLAMINE; 变胺蓝盐 B; 4-氨基-4′-甲氧基二苯胺 盐酸盐

Database IDs

• CAS Number: 3566-44-7
• EC Number: 222-652-7
• MDL Number: MFCD00012989
• PubChem SID: 162092774
• PubChem CID: 77108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2331457
• LogD (pH = 7.4): 2.4235084
• Log P: 2.4265745
• Molar Refractivity: 65.7078 cm^3
• Polarizability: 24.728218 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-255 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97%; Dye Content ~98%
• Linear Formula: CH3OC6H4NHC6H4NH2 · HCl

DETAILS

MP Biomedicals - 02154749

(C.I. 37255; N-[p-Methoxyphenyl]-p-phenylenediamine; Variamine Blue B Base) Hydrochloride Dye content: ~ 98%

MP Biomedicals - 05203561

MP Biomedicals Rare Chemical collection