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3752-25-8

Basic Information
CAS No.: 3752-25-8
Name: 2-Propenoicacid, 3-(2-chlorophenyl)-
Molecular Structure:
Molecular Structure of 3752-25-8 (2-Propenoicacid, 3-(2-chlorophenyl)-)
Formula: C9H7ClO2
Molecular Weight: 182.61
Synonyms: Cinnamicacid, o-chloro- (6CI,7CI,8CI);3-(2-Chlorophenyl)-2-propenoic acid;3-(2-Chlorophenyl)acrylic acid;3-(2-Chlorophenyl)propenoic acid;NSC 4792;o-Chlorocinnamic acid;2 Chloro cinnamic acid;
EINECS: 223-154-2
Density: 1.332 g/cm3
Melting Point: 208-210 °C(lit.)
Boiling Point: 321.6 °C at 760 mmHg
Flash Point: 148.3 °C
Solubility:
Appearance: white to light yellow crystal powder
Hazard Symbols: HarmfulXn,IrritantXi
Risk Codes: 20/21/22-36/37/38
Safety: 36-26
Transport Information:
PSA: 37.30000
LogP: 2.43780
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Specification

The 2-Chlorocinnamic acid, with the CAS registry number 3752-25-8, is also known as o-Chlorocinnamic acid. It belongs to the product categories of Aromatic Cinnamic Acids, Esters and Derivatives; Cinnamic Acid; Acids & Esters; Chlorine Compounds. Its EINECS registry number is 223-154-2. This chemical's molecular formula is C9H7ClO2 and molecular weight is 182.60368. Its IUPAC name is called (E)-3-(2-chlorophenyl)prop-2-enoic acid. The product should be sealed and stored in cool and dry place.

Physical properties of 2-Chlorocinnamic acid: (1)ACD/LogP: 2.79; (2)ACD/LogD (pH 5.5): 0.95; (3)ACD/BCF (pH 5.5): 1.13; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 11.38 ; (6) ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.627; (11)Molar Refractivity: 48.6 cm3; (12)Molar Volume: 136.9 cm3; (13)Surface Tension: 52 dyne/cm; (14)Density: 1.332 g/cm3; (15)Flash Point: 148.3 °C; (16)Enthalpy of Vaporization: 59.48 kJ/mol; (17)Boiling Point: 321.6 °C at 760 mmHg; (18)Vapour Pressure: 0.000122 mmHg at 25°C.

Preparation of 2-Chlorocinnamic acid: this chemical can be prepared by malonic acid and 2-chloro-benzaldehyde. This reaction is a kind of Claisen condensation.

2-Chlorocinnamic acid can be prepared by malonic acid and 2-chloro-benzaldehyde

Uses of 2-Chlorocinnamic acid: it can be used to produce 3-(2-chloro-phenyl)-acryloyl chloride. This reaction will need reagent thionyl chloride.

2-Chlorocinnamic acid can be used to produce 3-(2-chloro-phenyl)-acryloyl chloride

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. 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. Whenever you will contact it, please wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=C1)C=CC(=O)O)Cl
(2)Isomeric SMILES: C1=CC=C(C(=C1)/C=C/C(=O)O)Cl
(3)InChI: InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
(4)InChIKey: KJRRTHHNKJBVBO-AATRIKPKSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 350mg/kg (350mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: ATAXIA

BEHAVIORAL: REGIDITY
Indian Journal of Pharmaceutical Sciences. Vol. 49, Pg. 77, 1987.
mouse LD50 oral 989mg/kg (989mg/kg)   Pharmazie. Vol. 23, Pg. 714, 1968.