3-(ethylamino)-4-methylphenol

• ChemBase ID: 144899
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: CCNc1cc(ccc1C)O
• Canonical SMILES: Cc1ccc(cc1NCC)O
• InChI: InChI=1S/C9H13NO/c1-3-10-9-6-8(11)5-4-7(9)2/h4-6,10-11H,3H2,1-2H3
• InChIKey: CTGSQPRDMHCIMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylamino)-4-methylphenol
• IUPAC Traditional name: 3-(ethylamino)-4-methylphenol
• Synonyms: 3-(Ethylamino)-p-cresol; 3-Ethylamino-p-cresol; 3-Ethylamino-4-methylphenol; 3-(EthylaMino)-4-Methylphenol; 3-(乙基氨基)-4-甲酚; 3-乙基氨基-4-甲基苯酚

Database IDs

• CAS Number: 120-37-6
• EC Number: 204-391-0
• MDL Number: MFCD00002382
• Beilstein Number: 3241548
• PubChem SID: 24856635; 162239111
• PubChem CID: 8428

CALCULATED PROPERTIES

• Acid pKa: 10.126257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.981126
• LogD (pH = 7.4): 2.01146
• Log P: 2.012688
• Molar Refractivity: 48.0225 cm^3
• Polarizability: 17.521748 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-92°C; 85-87 °C(lit.)
• Boiling Point: 135-140°C/3mm

Safety Information

• RTECS: SL4105000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; tech. 90%
• Linear Formula: C2H5NHC6H3(CH3)OH

DETAILS

Sigma Aldrich - 275239

Packaging
5 g in glass bottle