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132545-15-4

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Basic Information
CAS No.: 132545-15-4
Name: 3-(3-HYDROXY-PROP-1-YNYL)-BENZOIC ACID
Article Data: 3
Molecular Structure:
Molecular Structure of 132545-15-4 (3-(3-HYDROXY-PROP-1-YNYL)-BENZOIC ACID)
Formula: C10H8O3
Molecular Weight: 176.172
Synonyms: Benzoicacid, 3-(3-hydroxy-1-propynyl)- (9CI);
Density: 1.34g/cm3
Boiling Point: 392.3 °C at 760 mmHg
Flash Point: 205.2 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
Safety: 26
PSA: 57.53000
LogP: 0.72860
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Specification

The Benzoic acid,3-(3-hydroxy-1-propyn-1-yl)-, with CAS registry number 132545-15-4, has the systematic name of 3-(3-hydroxyprop-1-yn-1-yl)benzoic acid. Besides this, it is also called 3-(3-Hydroxy-prop-1-ynyl)-benzoic acid. And themcial formula of this chemical is C10H8O3.

Physical properties of Benzoic acid,3-(3-hydroxy-1-propyn-1-yl)-: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.49; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 9.09; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 46.46 cm3; (14)Molar Volume: 130.9 cm3; (15)Polarizability: 18.41×10-24cm3; (16)Surface Tension: 69.8 dyne/cm; (17)Density: 1.34 g/cm3; (18)Flash Point: 205.2 °C; (19)Enthalpy of Vaporization: 67.71 kJ/mol; (20)Boiling Point: 392.3 °C at 760 mmHg; (21)Vapour Pressure: 7.39E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(C#CCO)ccc1
(2)InChI: InChI=1/C10H8O3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11H,6H2,(H,12,13)
(3)InChIKey: YNURZLOEFNTCMJ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H8O3/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7,11H,6H2,(H,12,13)
(5)Std. InChIKey: YNURZLOEFNTCMJ-UHFFFAOYSA-N