Benzoic acid,2-(3-hydroxy-1-propyn-1-yl)-, methyl ester supplier

Name
METHYL 2-(3-HYDROXYPROP-1-YNYL)BENZOATE
EINECS
CAS No. 103606-72-0
Article Data21
CAS DataBase
Density 1.21 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₀O₃
Boiling Point 337 °C at 760 mmHg
Molecular Weight 190.199
Flash Point 146.9 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms Benzoicacid, 2-(3-hydroxy-1-propynyl)-, methyl ester (9CI);2-(3-Hydroxyprop-1-ynyl)benzoic acid methyl ester;
PSA 46.53000
LogP 0.81700

Benzoic acid,2-(3-hydroxy-1-propyn-1-yl)-, methyl ester Specification

The systematic name of Benzoic acid,2-(3-hydroxy-1-propyn-1-yl)-, methyl ester is methyl 3-(3-hydroxyprop-1-yn-1-yl)benzoate. With the CAS registry number 103606-72-0, it is also named as 2-(3-Hydroxyprop-1-ynyl)benzoic acid methyl ester. In addition, its molecular formula is C₁₁H₁₀O₃ and molecular weight is 190.2.

The other characteristics of Benzoic acid,2-(3-hydroxy-1-propyn-1-yl)-, methyl ester can be summarized as: (1)ACD/LogP: 2.30; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.3; (4)ACD/LogD (pH 7.4): 2.3; (5)ACD/BCF (pH 5.5): 33.08; (6)ACD/BCF (pH 7.4): 33.08; (7)ACD/KOC (pH 5.5): 425.88; (8)ACD/KOC (pH 7.4): 425.88; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 51.29 cm³; (15)Molar Volume: 156 cm³; (16)Polarizability: 20.33×10^-24cm³; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.21 g/cm³; (19)Flash Point: 146.9 °C; (20)Enthalpy of Vaporization: 61.24 kJ/mol; (21)Boiling Point: 337 °C at 760 mmHg; (22)Vapour Pressure: 4.23E-05 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(OC)c1cc(C#CCO)ccc1
(2)InChI: InChI=1/C11H10O3/c1-14-11(13)10-6-2-4-9(8-10)5-3-7-12/h2,4,6,8,12H,7H2,1H3
(3)InChIKey: NZCZFVYRCHQNLP-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C11H10O3/c1-14-11(13)10-6-2-4-9(8-10)5-3-7-12/h2,4,6,8,12H,7H2,1H3
(5)Std. InChIKey: NZCZFVYRCHQNLP-UHFFFAOYSA-N

Product Name

METHYL 2-(3-HYDROXYPROP-1-YNYL)BENZOATE

Benzoic acid,2-(3-hydroxy-1-propyn-1-yl)-, methyl ester Specification

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