4-propoxyaniline

• ChemBase ID: 111030
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: CCCOc1ccc(N)cc1
• Canonical SMILES: CCCOc1ccc(cc1)N
• InChI: InChI=1S/C9H13NO/c1-2-7-11-9-5-3-8(10)4-6-9/h3-6H,2,7,10H2,1H3
• InChIKey: DWOIGSLSPPLRKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxyaniline
• IUPAC Traditional name: 4-propoxyaniline
• Synonyms: 4-Propoxyphenylamine; p-Propoxyaniline; 4-Propoxyaniline; 4-propoxyaniline; p-PROPOXYANILINE; 对正丙氧基苯胺

Database IDs

• CAS Number: 4469-80-1
• EC Number: 224-740-0
• MDL Number: MFCD00043621
• PubChem SID: 24873929; 162096586
• PubChem CID: 78221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7072091
• LogD (pH = 7.4): 1.8635665
• Log P: 1.865979
• Molar Refractivity: 46.4942 cm^3
• Polarizability: 17.673697 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Hydrophobicity(logP): 2.062

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: CH3CH2CH2OC6H4NH2

DETAILS

MP Biomedicals - 05217491

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 519715

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of aggrecanase inhibitors1