4-(benzyloxy)-3-chloroaniline

• ChemBase ID: 20042
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: c1(cc(N)ccc1OCc1ccccc1)Cl
• Canonical SMILES: Nc1ccc(c(c1)Cl)OCc1ccccc1
• InChI: InChI=1S/C13H12ClNO/c14-12-8-11(15)6-7-13(12)16-9-10-4-2-1-3-5-10/h1-8H,9,15H2
• InChIKey: WOWKZTBVWKKGJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-chloroaniline
• IUPAC Traditional name: 4-(benzyloxy)-3-chloroaniline
• Synonyms: 4-(Benzyloxy)-3-chloroaniline; 4-Benzyloxy-3-chloroaniline; 4-芐氧基-3-氯苯胺

Database IDs

• CAS Number: 59404-86-3
• MDL Number: MFCD03427265
• PubChem SID: 160983349; 24880093
• PubChem CID: 1268285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.287049
• LogD (pH = 7.4): 3.3148007
• Log P: 3.3151665
• Molar Refractivity: 66.639 cm^3
• Polarizability: 25.457613 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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: 95%
• Linear Formula: C6H5CH2OC6H3(Cl)NH2

DETAILS

Sigma Aldrich - 563366

Packaging
5, 25 g in glass bottle