methyl benzenecarboximidate hydrochloride

• ChemBase ID: 105440
• Molecular Formular: C8H10ClNO
• Molecular Mass: 171.6241
• Monoisotopic Mass: 171.04509163
• SMILES: Cl.COC(=N)c1ccccc1
• Canonical SMILES: COC(=N)c1ccccc1.Cl
• InChI: InChI=1S/C8H9NO.ClH/c1-10-8(9)7-5-3-2-4-6-7;/h2-6,9H,1H3;1H
• InChIKey: HDJNHVNQRJMWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl benzenecarboximidate hydrochloride
• IUPAC Traditional name: methyl benzenecarboximidate hydrochloride
• Synonyms: METHYL BENZIMIDATE; Benzimidoic acid methyl ester hydrochloride; Methyl benzenecarboximidate hydrochloride; Methyl benzimidate hydrochloride; 苯亚氨基酸甲酯 盐酸盐; 苯甲亚胺酸甲酯 盐酸盐

Database IDs

• CAS Number: 5873-90-5
• EC Number: 227-537-5
• MDL Number: MFCD00012575
• PubChem SID: 162093652; 24853175
• PubChem CID: 5743287

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.49553064
• LogD (pH = 7.4): 1.8244091
• Log P: 1.9563177
• Molar Refractivity: 50.8242 cm^3
• Polarizability: 15.41379 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107 °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: -20°C

Product Information

• Purity: 97%; 97-98%
• Linear Formula: C6H5C(=NH)OCH3·HCl

DETAILS

MP Biomedicals - 02190230

Hydrochloride
Crystalline
Purity: 97-98%
An imidoester of possible use in the modification of proteins.

Sigma Aldrich - 220515

Packaging
5 g in glass bottle