4-methoxyaniline

• ChemBase ID: 78313
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N
• InChI: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
• InChIKey: BHAAPTBBJKJZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyaniline
• IUPAC Traditional name: P-anisidine
• Synonyms: 4-Aminoanisole; p-Anisidine; 4-Methoxyaniline; P-Anisidine; 4-Methoxyaniline; p-Anisidine; 4-氨基苯甲醚; 4-甲氧基苯胺; 对茴香胺

Database IDs

• CAS Number: 104-94-9
• EC Number: 203-254-2
• MDL Number: MFCD00007864
• Beilstein Number: 471556
• Merck Index: 14667
• PubChem SID: 24891372; 162043082
• PubChem CID: 7732
• CHEMBL: 295652
• Chemspider ID: 13869414
• KEGG ID: C19326
• Wikipedia Title: P-Anisidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8393778
• LogD (pH = 7.4): 0.984442
• Log P: 0.9866486
• Molar Refractivity: 37.2216 cm^3
• Polarizability: 13.98503 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: soluble in ethanol, diethyl ether, acetone, benzene; soluble in water
• Apperance: dark gray to brown crystalline
• Melting Point: 56-59 °C; 56-59 °C(lit.); 56-59°C; 56-60°C; 57.2 oC
• Boiling Point: 240-243 °C(lit.); 240-243°C; 240-243°C; 243 oC
• Flash Point: 122 °C; 122 oC (252 oF); 122°C; 122°C(251°F); 251.6 °F
• Auto Ignition Point: 515 oC (959 oF); 959 °F
• Density: 1.071 (57 oC); 1.089
• Refractive Index: 1.5559

Safety Information

• Storage Warning: Very Toxic/Carcinogenic/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon
• RTECS: BZ5450000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2431; 2811; UN2431
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 26/27/28-33-50; 45-26/27/28-33-50
• Safety Statements: 1/2-28-36/37-45-61; 53-28-36/37-45-61
• TSCA Listed: 是
• EU Index: 612-112-00-2
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 +H310 + H330-H350-H373-H400; H300-H310-H330-H350-H373-H400; H300-H310-H330-H373-H400; H301-H310-H330-H350-H373-H400
• GHS Precautionary statements: P201-P260-P264-P273-P280-P284; P201-P260-P273-P280-P284-P301 + P310; P260-P301+P310-P304+P340-P320-P330-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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95%; 98%; 99%
• Grade: technical
• Impurities: ≤1% o-anisidine
• Linear Formula: CH3OC6H4NH2

DETAILS

Sigma Aldrich - A88255

Packaging
1 kg in glass bottle
5, 100, 250 g in glass bottle