3-methoxyaniline

• ChemBase ID: 85730
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: Nc1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)N
• InChI: InChI=1S/C7H9NO/c1-9-7-4-2-3-6(8)5-7/h2-5H,8H2,1H3
• InChIKey: NCBZRJODKRCREW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyaniline
• IUPAC Traditional name: M-anisidine
• Synonyms: 3-Methoxyaniline; m-Anisidine; m-ANISIDINE; m-Anisidine; 3-Aminoanisole; 3-Methoxyaniline; 3-氨基苯甲醚; 3-甲氧基苯胺; 间茴香胺

Database IDs

• CAS Number: 536-90-3
• EC Number: 249-496-2; 208-651-4
• MDL Number: MFCD00007783
• Beilstein Number: 386119
• Merck Index: 14667
• PubChem SID: 162072846; 24846676; 24891371
• PubChem CID: 10824
• Chemspider ID: 13869480
• Wikipedia Title: M-Anisidine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9729002
• LogD (pH = 7.4): 0.9864727
• Log P: 0.9866486
• Molar Refractivity: 37.2216 cm^3
• Polarizability: 13.986238 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
• Apperance: pale yellow oily liquid
• Melting Point: < 0 oC; -1°C; -1°C; -1-1 °C(lit.)
• Boiling Point: 250-251°C; 250-251°C; 251 °C(lit.); 251°C
• Flash Point: > 122 oC (252 oF); 126 °C; 126°C; 126°C(258°F); 258.8 °F
• Auto Ignition Point: 515 oC (959 oF)
• Density: 1.096; 1.096 (20 oC), liquid; 1.096 g/mL at 25 °C(lit.); 1.101
• Refractive Index: 1.5794; 1.581; 1.5810; n20/D 1.581; n20/D 1.581(lit.)

Safety Information

• Storage Warning: Light Sensitive; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• RTECS: BZ5408000
• European Hazard Symbols: Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 2431; UN2431
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-50/53; 22-36/37/38-50/53; R:25
• Safety Statements: 26-60-61; 28-36/37-60-61; S:28-36/37/39-45-53
• TSCA Listed: 是
• EU Index: not listed
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H410; H311-H302-H332-H373-H400-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501; P280H-P273-P302+P352-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2431 6.1/PG 3

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%
• Grade: technical
• Linear Formula: CH3OC6H4NH2

DETAILS

MP Biomedicals - 05212653

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A88204

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