Benzoic acid,4-[(hydroxyamino)iminomethyl]-, methyl ester supplier

Name
METHYL 4-[(Z)-AMINO(HYDROXYIMINO)METHYL]BENZOATE
EINECS
CAS No. 65695-05-8
Article Data21
CAS DataBase
Density 1.28 g/cm³
Solubility
Melting Point 172-174 °C
Formula C₉H₁₀N₂O₃
Boiling Point 381.5 °C at 760 mmHg
Molecular Weight 194.19
Flash Point 184.5 °C
Transport Information
Appearance
Safety 45
Risk Codes Xi:;
Molecular Structure
Hazard Symbols Xi
Synonyms 4-(Carbomethoxy)benzaldehydeamidoxime;4-[(Hydroxyimino)(amino)methyl]benzoic acid methyl ester;
PSA 84.91000
LogP 1.26800

Benzoic acid,4-[(hydroxyamino)iminomethyl]-, methyl ester Specification

The IUPAC name of Benzoic acid,4-[(hydroxyamino)iminomethyl]-, methyl ester is methyl 4-[(Z)-N'-hydroxycarbamimidoyl]benzoate. With the CAS registry number 65695-05-8, it is also named as 4-[(Hydroxyimino)(amino)methyl]benzoic acid methyl ester. The product's categories are Amidine; Pharmacetical. In addition, its molecular formula is C₉H₁₀N₂O₃ and its molecular weight is 194.19.

The other characteristics of Benzoic acid,4-[(hydroxyamino)iminomethyl]-, methyl ester can be summarized as: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.55; (4)ACD/LogD (pH 7.4): 1.55; (5)ACD/BCF (pH 5.5): 8.79; (6)ACD/BCF (pH 7.4): 8.95; (7)ACD/KOC (pH 5.5): 164.02; (8)ACD/KOC (pH 7.4): 167.05; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.13 Å²; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 49.34 cm³; (15)Molar Volume: 150.6 cm³; (16)Polarizability: 19.56×10^-24cm³; (17)Surface Tension: 48.2 dyne/cm; (18)Density: 1.28 g/cm³; (19)Flash Point: 184.5 °C; (20)Melting Point: 172-174 °C; (21)Enthalpy of Vaporization: 66.43 kJ/mol; (22)Boiling Point: 381.5 °C at 760 mmHg; (23)Vapour Pressure: 1.69E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1ccc(/C(=N\O)N)cc1
(2)InChI: InChI=1/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
(3)InChIKey: IGHWNCLZGNNKBN-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
(5)Std. InChIKey: IGHWNCLZGNNKBN-UHFFFAOYSA-N

Product Name

METHYL 4-[(Z)-AMINO(HYDROXYIMINO)METHYL]BENZOATE

Benzoic acid,4-[(hydroxyamino)iminomethyl]-, methyl ester Specification

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