CAS No.10601-99-7,3-ETHYNYL-BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10601-99-7
Name:	3-ETHYNYL-BENZOIC ACID
Article Data:	8

Formula:	C₉H₆O₂
Molecular Weight:	146.145
Synonyms:	Benzoicacid, m-ethynyl- (7CI,8CI);3-Ethynylbenzoic acid;m-Ethynylbenzoic acid;
Density:	1.233 g/cm³
Melting Point:	164-171°C
Boiling Point:	300.151 °C at 760 mmHg
Flash Point:	135.584 °C
Hazard Symbols:	Xn
Risk Codes:	22-36-43
Safety:	26-36/37/39
PSA:	37.30000
LogP:	1.36610

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Specification

The Benzoic acid,3-ethynyl-, with the CAS registry number 10601-99-7, is also known as m-Ethynylbenzoic acid. This chemical's molecular formula is C₉H₆O₂ and molecular weight is 146.14. What's more, its systematic name is 3-Ethynylbenzoic acid.

Physical properties of Benzoic acid,3-ethynyl- are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 37.3 Å²; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 40.09 cm³; (14)Molar Volume: 118.528 cm³; (15)Polarizability: 15.893×10^-24cm³; (16)Surface Tension: 55.567 dyne/cm; (17)Density: 1.233 g/cm³; (18)Flash Point: 135.584 °C; (19)Enthalpy of Vaporization: 57.044 kJ/mol; (20)Boiling Point: 300.151 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C#CC1=CC(=CC=C1)C(=O)O
(2)InChI: InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
(3)InChIKey: PHPIMLZTBYCDSX-UHFFFAOYSA-N