CAS No.776-79-4,3-(2-CARBOXYPHENYL)PROPIONIC ACID Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	776-79-4
Name:	3-(2-CARBOXYPHENYL)PROPIONIC ACID
Article Data:	28

Formula:	C₁₀H₁₀O₄
Molecular Weight:	194.187
Synonyms:	Hydrocinnamicacid, o-carboxy- (6CI,7CI,8CI);2-(2-Carboxyethyl)benzoic acid;2-Carboxybenzenepropanoic acid;2-Carboxyhydrocinnamic acid;NSC 16637;Tetralic acid;o-Carboxyhydrocinnamic acid;
EINECS:	200-258-5
Density:	1.33 g/cm³
Melting Point:	166-168 °C
Boiling Point:	394.4 °C at 760 mmHg
Flash Point:	206.5 °C
Hazard Symbols:	Xi
Risk Codes:	37/38-41
Safety:	26-36
PSA:	74.60000
LogP:	1.40200

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Specification

The Benzenepropanoic acid,2-carboxy-, with the CAS registry number 776-79-4, is also known as 3-(2-Carboxy-phenyl)-propionic acid. It belongs to the product categories of Aromatics; Aromatic Propionic Acids. This chemical's molecular formula is C₁₀H₁₀O₄ and molecular weight is 194.18. What's more, its systematic name is called 2-(2-Carboxyethyl)benzoic acid.

Physical properties about Benzenepropanoic acid,2-carboxy- are: (1)ACD/LogP: 1.52; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 52.6 Å²; (11)Index of Refraction: 1.585; (12)Molar Refractivity: 48.92 cm³; (13)Molar Volume: 145.9 cm³; (14)Surface Tension: 60.8 dyne/cm; (15)Density: 1.33 g/cm³; (16)Flash Point: 206.5 °C; (17)Enthalpy of Vaporization: 67.96 kJ/mol; (18)Boiling Point: 394.4 °C at 760 mmHg; (19)Vapour Pressure: 6.3E-07 mmHg at 25 °C.

Preparation of Benzenepropanoic acid,2-carboxy-: this chemical can be prepared by 1,3,4,5-Tetrahydro-benzo[c]oxepine. This reaction needs reagent 96 percent HNO₃ and solvent H₂O at temperature of 80 °C. The reaction time is 2 hours. The yield is 73 %.

Benzenepropanoic acid,2-carboxy- can be prepared by 1,3,4,5-Tetrahydro-benzo[c]oxepine.

Uses of Benzenepropanoic acid,2-carboxy-: it is used to produce other chemicals. For example, it is used to produce 2-(2-Methoxycarbonyl-ethyl)-benzoesaeure. The reaction occurs with reagent Sulfuric acid at ambient temperature for 30 min.

Benzenepropanoic acid,2-carboxy- is used to produce 2-(2-Methoxycarbonyl-ethyl)-benzoesaeure.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to respiratory system, skin and risk of serious damage to eyes. Therefore, you should wear suitable protective clothing. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccccc1CCC(=O)O
(2) InChI: InChI=1/C10H10O4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-4H,5-6H2,(H,11,12)(H,13,14)
(3) InChIKey: VEEXBQLWMFMATJ-UHFFFAOYAW