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| CAS No.: | 20849-78-9 |
|---|---|
| Name: | 4-(2-CHLOROETHYL)BENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C9H9ClO2 |
| Molecular Weight: | 184.622 |
| Synonyms: | Benzoicacid, p-(2-chloroethyl)- (7CI,8CI);2-[4-Carboxyphenyl]ethyl chloride;4-(2-Chloroethyl)benzoic acid;p-(b-Chloroethyl)benzoic acid; |
| EINECS: | 244-080-7 |
| Density: | 1.263 g/cm3 |
| Melting Point: | 187-189 °C |
| Boiling Point: | 331 °C at 760 mmHg |
| Flash Point: | 154 °C |
| Appearance: | White crystalline powder |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 37.30000 |
| LogP: | 2.16610 |
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Specification
The Benzoic acid,4-(2-chloroethyl)-, with the CAS registry number 20849-78-9, is also known as 2-[4-Carboxyphenyl]ethyl chloride. Its EINECS number is 244-080-7 and its systematic name is 4-(2-Chloroethyl)benzoic acid. This chemical's molecular formula is C9H9ClO2 and molecular weight is 184.62. What's more, it belongs to the product category of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. The product should be sealed and stored in containers which are placed in cool and dry places.
Physical properties of Benzoic acid,4-(2-chloroethyl)- are: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): -0.3; (5)ACD/BCF (pH 5.5): 2.78; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31.62; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 47.58 cm3; (15)Molar Volume: 146.1 cm3; (16)Polarizability: 18.86×10-24 cm3; (17)Surface Tension: 47.8 dyne/cm; (18)Density: 1.263 g/cm3; (19)Flash Point: 154 °C; (20)Enthalpy of Vaporization: 60.55 kJ/mol; (21)Boiling Point: 331 °C at 760 mmHg; (22)Vapour Pressure: 6.41E-05 mmHg at 25°C.
Uses of Benzoic acid,4-(2-chloroethyl)-: it can be used to produce C23H30O3S. It will need reagent EtONa and the yield is about 41%.
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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.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1CCCl)C(=O)O
(2)InChI: InChI=1S/C9H9ClO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
(3)InChIKey: OOAPBGPLZAFZSO-UHFFFAOYSA-N