CAS No.10602-00-3,4-ETHYNYL-BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	10602-00-3
Name:	4-ETHYNYL-BENZOIC ACID
Article Data:	44

Formula:	C₉H₆O₂
Molecular Weight:	146.145
Synonyms:	Benzoicacid, p-ethynyl- (7CI,8CI);4-Carboxyphenylacetylene;4-Ethynylbenzoic acid;p-Ethynylbenzoic acid;
Density:	1.23 g/cm³
Melting Point:	200°C
Boiling Point:	277.2 °C at 760 mmHg
Flash Point:	126.4 °C
Hazard Symbols:	Xn
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	37.30000
LogP:	1.36610

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Specification

The Benzoic acid,4-ethynyl-, with the CAS registry number 10602-00-3, is also known as 4-Ethynyl-benzoic acid. This chemical's molecular formula is C₉H₆O₂ and molecular weight is 146.14. What's more, its systematic name is 4-Ethynylbenzoic acid.

Physical properties of Benzoic acid,4-ethynyl- are: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): -0.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.06; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.591; (14)Molar Refractivity: 40.08 cm³; (15)Molar Volume: 118.5 cm³; (16)Polarizability: 15.89×10^-24 cm³; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 126.4 °C; (20)Enthalpy of Vaporization: 54.48 kJ/mol; (21)Boiling Point: 277.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0022 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(C#C)cc1
(2)InChI: InChI=1/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)
(3)InChIKey: SJXHLZCPDZPBPW-UHFFFAOYAS