CAS No.10602-06-9,3-ETHYNYL-BENZOIC ACID METHYL ESTER Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10602-06-9
Name:	3-ETHYNYL-BENZOIC ACID METHYL ESTER
Article Data:	17

Formula:	C₁₀H₈O₂
Molecular Weight:	160.172
Synonyms:	Methyl 3-ethynylbenzoate;Benzoicacid, m-ethynyl-, methyl ester (7CI,8CI);3-Ethynylbenzoic acid methyl ester;3-Methoxycarbonylphenylacetylene;
Density:	1.11 g/cm³
Melting Point:	53.5-55℃
Boiling Point:	251.1 °C at 760 mmHg
Flash Point:	98 °C
Appearance:	white crystal powder
PSA:	26.30000
LogP:	1.45450

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Specification

The Benzoic acid,3-ethynyl-, methyl ester, with the CAS registry number 10602-06-9, is also known as 3-Methoxycarbonylphenylacetylene. This chemical's molecular formula is C₁₀H₈O₂and molecular weight is 160.17. What's more, its systematic name is methyl 3-ethynylbenzoate.

Physical properties of Benzoic acid,3-ethynyl-, methyl ester are: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.38; (4)ACD/BCF (pH 5.5): 37.76; (5)ACD/KOC (pH 5.5): 468.22; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 2; (9)Polar Surface Area: 26.3 Å²; (10)Index of Refraction: 1.537; (11)Molar Refractivity: 44.92 cm³; (12)Molar Volume: 143.7 cm³; (13)Surface Tension: 42.5 dyne/cm; (14)Density: 1.11 g/cm³; (15)Flash Point: 98 °C; (16)Enthalpy of Vaporization: 48.84 kJ/mol; (17)Boiling Point: 251.1 °C at 760 mmHg; (18)Vapour Pressure: 0.0208 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1cc(C#C)ccc1
(2)InChI: InChI=1S/C10H8O2/c1-3-8-5-4-6-9(7-8)10(11)12-2/h1,4-7H,2H3
(3)InChIKey: DDXZMLZQQWVSRX-UHFFFAOYSA-N