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Name |
Benzoic acid,4-[(hydroxyamino)iminomethyl]-, methyl ester |
EINECS | N/A |
CAS No. | 65695-05-8 | Density | 1.28 g/cm3 |
PSA | 84.91000 | LogP | 1.26800 |
Solubility | N/A | 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 | N/A | Appearance | N/A |
Safety | 45 | Risk Codes |
Xi:; |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
4-(Carbomethoxy)benzaldehydeamidoxime;4-[(Hydroxyimino)(amino)methyl]benzoic acid methyl ester; |
Article Data | 21 |
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