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CAS No.: | 91843-18-4 |
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Name: | 4-(3-AMINOPHENYL)BUTYRIC ACID, HYDROCHLORIDE |
Molecular Structure: | |
Formula: | C10H13NO2.ClH |
Molecular Weight: | 215.68 |
Synonyms: | 4-(3-Aminophenyl)butyric acid hydrochloride;Butyric acid,4-(m-aminophenyl)-,hydrochloride (6CI,7CI);Benzenebutanoicacid,3-amino-,hydrochloride (9CI); |
Density: | 1.177g/cm3 |
Melting Point: | 140-152 °C |
Boiling Point: | 368.4 °C at 760 mmHg |
Flash Point: | 176.6 °C |
PSA: | 63.32000 |
LogP: | 3.05930 |
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The CAS registry number of Benzenebutanoic acid,3-amino-,hydrochloride (1:1) is 91843-18-4. The IUPAC name is 4-(3-aminophenyl)butanoic acid hydrochloride. In addition, the molecular formula is C10H13NO2.ClH and the molecular weight is 215.68. It is a kind of light yellow solid and belongs to the classes of Aromatics Compounds and Aromatics.
Physical properties about Benzenebutanoic acid,3-amino-,hydrochloride (1:1) are: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 14; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 176.6 °C; (14)Enthalpy of Vaporization: 64.89 kJ/mol; (15)Boiling Point: 368.4 °C at 760 mmHg; (16)Vapour Pressure: 4.47E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(O)CCCc1cc(N)ccc1
(2)InChI: InChI=1/C10H13NO2.ClH/c11-9-5-1-3-8(7-9)4-2-6-10(12)13;/h1,3,5,7H,2,4,6,11H2,(H,12,13);1H
(3)InChIKey: KQDRRBHCFUEQIW-UHFFFAOYAF