4-(benzyloxy)aniline hydrochloride

• ChemBase ID: 68887
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: Nc1ccc(cc1)OCc1ccccc1.Cl
• Canonical SMILES: Nc1ccc(cc1)OCc1ccccc1.Cl
• InChI: InChI=1S/C13H13NO.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H
• InChIKey: KQBDLOVXZHOAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)aniline hydrochloride
• IUPAC Traditional name: aniline, p-benzyloxy- hydrochloride
• Synonyms: 4-Benzyloxyaniline hydrochloride; 4-(Benzyloxy)aniline hydrochloride; p-BENZYLOXYANILINE HYDROCHLORIDE; 4-Aminophenyl benzyl ether hydrochloride; 4-(Benzyloxy)aniline hydrochloride; 4-苯甲氧基苯胺 盐酸盐; 4-氨基苯基苄醚 盐酸盐; 4-苄氧基苯胺 盐酸盐

Database IDs

• CAS Number: 51388-20-6
• EC Number: 257-170-6
• MDL Number: MFCD00012995
• Beilstein Number: 3633307
• PubChem SID: 162034617; 24847293; 24848266
• PubChem CID: 2723831

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5816996
• LogD (pH = 7.4): 2.709224
• Log P: 2.7111218
• Molar Refractivity: 61.8342 cm^3
• Polarizability: 23.604925 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-229°C; 228 °C (dec.)(lit.); ca 225°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: BW7615000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95+%; 98%
• Grade: purum
• Linear Formula: C6H5CH2OC6H4NH2 · HCl

DETAILS

MP Biomedicals - 02158329

Hydrochloride

Sigma Aldrich - 116637

Packaging
25, 100 g in poly bottle