[ethoxy(phenyl)methylidene]azanium chloride

• ChemBase ID: 302503
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: CCOC(=[NH2+])c1ccccc1.[Cl-]
• Canonical SMILES: CCOC(=[NH2+])c1ccccc1.[Cl-]
• InChI: InChI=1S/C9H11NO.ClH/c1-2-11-9(10)8-6-4-3-5-7-8;/h3-7,10H,2H2,1H3;1H
• InChIKey: MODZVIMSNXSQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [ethoxy(phenyl)methylidene]azanium chloride
• IUPAC Traditional name: [ethoxy(phenyl)methylidene]azanium chloride
• Synonyms: Ethyl benzimidate hydrochloride; 苯甲亚胺酸乙酯

Database IDs

• CAS Number: 5333-86-8
• EC Number: 226-248-1
• MDL Number: MFCD00043246
• Beilstein Number: 3697589

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.7770851
• LogD (pH = 7.4): 2.1592042
• Log P: 2.3131256
• Molar Refractivity: 56.3728 cm^3
• Polarizability: 17.540375 Å^3
• Polar Surface Area: 34.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%