ethyl benzenecarboximidate hydrochloride

• ChemBase ID: 152680
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: CCOC(=N)c1ccccc1.Cl
• Canonical SMILES: CCOC(=N)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: ethyl benzenecarboximidate hydrochloride
• IUPAC Traditional name: ethyl benzenecarboximidate hydrochloride
• Synonyms: Ethyl benzimidate hydrochloride; Ethyl benzimidate hydrochloride; 苯甲亚胺酸乙酯 盐酸盐

Database IDs

• CAS Number: 5333-86-8
• EC Number: 226-248-1
• MDL Number: MFCD00043246
• Beilstein Number: 3913195
• PubChem SID: 162246823; 24847502
• PubChem CID: 79249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7770851
• LogD (pH = 7.4): 2.1592042
• Log P: 2.3131256
• Molar Refractivity: 55.5728 cm^3
• Polarizability: 17.258514 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~125 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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+%
• Linear Formula: C6H5C(=NH)OCH2CH3 · HCl

DETAILS

Sigma Aldrich - 12268

Application
Intermediate for synthesis
Packaging
25, 100 g in glass bottle