ethyl 4-hydroxybenzene-1-carboximidate hydrochloride

• ChemBase ID: 150285
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: CCOC(=N)c1ccc(cc1)O.Cl
• Canonical SMILES: CCOC(=N)c1ccc(cc1)O.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-2-12-9(10)7-3-5-8(11)6-4-7;/h3-6,10-11H,2H2,1H3;1H
• InChIKey: VKQSYNIFQPFOQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-hydroxybenzene-1-carboximidate hydrochloride
• IUPAC Traditional name: ethyl 4-hydroxybenzenecarboximidate hydrochloride
• Synonyms: Ethyl 4-hydroxybenzimidate hydrochloride; 4-羟基苯甲亚胺酸乙酯 盐酸盐

Database IDs

• CAS Number: 54998-28-6
• MDL Number: MFCD00013303
• PubChem SID: 162244446; 24859443
• PubChem CID: 16212044

CALCULATED PROPERTIES

• Acid pKa: 9.012488
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8331339
• LogD (pH = 7.4): 1.9270344
• Log P: 2.0095603
• Molar Refractivity: 57.5537 cm^3
• Polarizability: 17.855574 Å^3
• Polar Surface Area: 53.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Linear Formula: HOC6H4C(=NH)OC2H5·HCl

DETAILS

Sigma Aldrich - 324469

Packaging
5 g in glass bottle