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| CAS No.: | 21640-48-2 |
|---|---|
| Name: | 3-(3-CHLOROPHENYL)PROPIONIC ACID |
| Article Data: | 16 |
| Molecular Structure: | |
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|
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| Formula: | C9H9ClO2 |
| Molecular Weight: | 184.622 |
| Synonyms: | Hydrocinnamicacid, m-chloro- (6CI,7CI,8CI);3-(3-Chlorophenyl)propanoic acid;3-Chloro-b-phenylpropionic acid;3-Chlorohydrocinnamic acid;3-[3-Chlorophenyl]propionic acid;m-Chlorohydrocinnamic acid; |
| EINECS: | 626-900-9 |
| Density: | 1.3±0.1 g/cm3 |
| Melting Point: | 72-76 °C(lit.) |
| Boiling Point: | 306.6±17.0 °C at 760 mmHg |
| Flash Point: | 139.2±20.9 °C |
| Appearance: | white crystal |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-41-43 |
| Safety: | 26-39 |
| PSA: | 37.30000 |
| LogP: | 2.35720 |
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Specification
The IUPAC name of 3-(3-Chlorophenyl)propionic acid is 3-(3-chlorophenyl)propanoic acid. With the CAS registry number 21640-48-2, it is also named as Benzenepropanoic acid,3-chloro-. The product's categories are aromatic propionic acids, C9, carbonyl compoundsand carboxylic acids. Its molecular formula is C9H9ClO2 and its molecular weight is 184.62. In addition, it is white crystal, which stored in closed, cool and dry place.
The other characteristics of 3-(3-Chlorophenyl)propionic acid can be summarized as: (1)ACD/LogP: 2.43 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.47 ; (4)ACD/LogD (pH 7.4): -0.34 ; (5)ACD/BCF (pH 5.5): 4.5 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 54.27 ; (8)ACD/KOC (pH 7.4): 1 ; (9)H bond acceptors: 2 ; (10)H bond donors: 1 ; (11)Freely Rotating Bonds: 3 ; (12)Index of Refraction: 1.558 ; (13)Molar Refractivity: 46.89 cm3 ; (14)Molar Volume: 145.3 cm3 ; (15)Surface Tension: 47.3 dyne/cm ; (16)Density: 1.27 g/cm3 ; (17)Flash Point: 139.2 °C ; (18)Melting point: 72-76 °C; (19)Enthalpy of Vaporization: 57.77 kJ/mol ; (20)Boiling Point: 306.6 °C at 760 mmHg ; (21)Vapour Pressure: 0.000333 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
The chemical is harmful if swallowed and risk of serious damage to the eyes. It also may cause sensitization by skin contact. When you use it, you can wear eye / face protection. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure:
(1)SMILES:Clc1cc(ccc1)CCC(=O)O;
(2)InChI:InChI=1/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12);
(3)InChIKey:CLTDVBQNUHHYCA-UHFFFAOYAL;
(4)Std. InChI:InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12);
(5)Std. InChIKey:CLTDVBQNUHHYCA-UHFFFAOYSA-N.