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CAS No.: | 53868-45-4 |
---|---|
Name: | 4-Benzoylbenzylamine hydrochloride |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C14H13NO.HCl |
Molecular Weight: | 247.72 |
Synonyms: | a-(Hydroxymethylene)-p-tolueneacetaldehyde;4-Benzoylbenzylamine hydrochloride;(Z)-3-Hydroxy-2-p-tolylacrylaldehyde;2-(4-Methylphenyl)malondialdehyde;3-Hydroxy-2-(4-methylphenyl)-2-propenal; |
Density: | 1.0281 (rough estimate) |
Melting Point: | 128-132 °C |
Boiling Point: | 369.1 °C at 760 mmHg |
Flash Point: | 177 °C |
Hazard Symbols: | Xi |
Risk Codes: | 22-36-51 |
Safety: | 24/25 |
PSA: | 43.09000 |
LogP: | 3.87860 |
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The IUPAC name of 4-Benzoylbenzylamine hydrochloride is [4-(aminomethyl)phenyl]-phenylmethanone hydrochloride. With the CAS registry number 53868-45-4, it is also named as 3-Hydroxy-2-(4-methylphenyl)-2-propenal. When you are using this chemical, please avoid contact with skin and eyes. In addition, its molecular formula is C14H13NO.HCl and molecular weight is 247.72.
The other characteristics of 4-Benzoylbenzylamine hydrochloride can be summarized as: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.79; (4)ACD/LogD (pH 7.4): 0.76; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.08; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 15.75; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 20.31 Å2; (13)Flash Point: 177 °C; (14)Melting Point: 128-132 °C; (15)Enthalpy of Vaporization: 61.58 kJ/mol; (16)Boiling Point: 369.1 °C at 760 mmHg; (17)Vapour Pressure: 1.22E-05 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(c1ccc(cc1)CN)c2ccccc2
(2)InChI: InChI=1/C14H13NO.ClH/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;/h1-9H,10,15H2;1H
(3)InChIKey: XCBRWBLKNAXUAM-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C14H13NO.ClH/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12;/h1-9H,10,15H2;1H
(5)Std. InChIKey: XCBRWBLKNAXUAM-UHFFFAOYSA-N