2-(benzyloxy)aniline

• ChemBase ID: 16166
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: O(c1c(N)cccc1)Cc1ccccc1
• Canonical SMILES: Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C13H13NO/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9H,10,14H2
• InChIKey: PLPVLSBYYOWFKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)aniline
• IUPAC Traditional name: 2-(benzyloxy)aniline
• Synonyms: 2-(Phenylmethoxy)benzenamine; o-(Benzyloxy)aniline; 2-(Benzyloxy)benzenamine; 2-(Benzyloxy)phenylamine; 2-Benzyloxyaniline; NSC 46882; O-Benzyl-o-aminophenol; 2-Benzyloxyaniline; 2-Aminophenyl benzyl ether; 2-Benzyloxyaniline; 2-(Benzyloxy)aniline; 2-苄氧基苯胺

Database IDs

• CAS Number: 20012-63-9
• MDL Number: MFCD03093873
• PubChem SID: 24851363; 160979473
• PubChem CID: 240548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6803432
• LogD (pH = 7.4): 2.7107203
• Log P: 2.7111218
• Molar Refractivity: 61.8342 cm^3
• Polarizability: 23.607141 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 35-39 °C(lit.); 35-39°C; 35-39°C
• Flash Point: >110°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2OC6H4NH2

DETAILS

Sigma Aldrich - 189049

Packaging
1, 5 g in glass bottle

REFERENCES

• Chen, Y., et al.: Bioorg. Med. Chem., 12, 3289 (2004)
• Huang, W., et al.: Bioorg. Med. Chem. Lett., 17, 5783 (2004)