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Basic Information
CAS No.: 1119-46-6
Name: 5-Chlorovaleric acid
Article Data: 49
Molecular Structure:
Molecular Structure of 1119-46-6 (5-Chlorovaleric acid)
Formula: C5H9ClO2
Molecular Weight: 136.578
Synonyms: Valericacid, 5-chloro- (6CI,7CI,8CI);5-Chloropentanoic acid;d-Chlorovaleric acid;w-Chloropentanoic acid;w-Monochlorovaleric acid;
EINECS: 214-279-3
Density: 1.167 g/cm3
Melting Point: 18 °C(lit.)
Boiling Point: 230.9 °C at 760 mmHg
Flash Point: 93.446 °C
Appearance: Clear liquid
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: UN 3265
PSA: 37.30000
LogP: 1.48010
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Specification

The 5-Chlorovaleric acid, with the CAS registry number 1119-46-6, is also known as Pentanoic acid, 5-chloro-. It belongs to the product categories of Omega-Chlorocarboxylic Acids; Omega-Functional Alkanols, Carboxylic Acids, Amines & Halides. Its EINECS registry number is 214-279-3. This chemical's molecular formula is C5H9ClO2 and molecular weight is 136.58. What's more, both its IUPAC name and systematic name are the same which is called 5-chloropentanoic acid. It should be stored in a cool, dry and sealed place.

Physical properties about 5-Chlorovaleric acid are: (1)ACD/LogP: 1.232; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.32; (4)ACD/LogD (pH 7.4): -1.48; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 13.62; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.453; (14)Molar Refractivity: 31.627 cm3; (15)Molar Volume: 117.08 cm3; (16)Polarizability: 12.538×10-24cm3; (17)Surface Tension: 38.329 dyne/cm; (18)Density: 1.167 g/cm3; (19)Flash Point: 93.446 °C; (20)Enthalpy of Vaporization: 51.503 kJ/mol; (21)Boiling Point: 230.9 °C at 760 mmHg; (22)Vapour Pressure: 0.023 mmHg at 25 °C.

Preparation of 5-Chlorovaleric acid: this chemical can be prepared by 5-chloro-pentan-1-ol. This reaction needs reagents NaIO4, RuCl3·H2O and solvents ethyl acetate, acetonitrile at temperature of 20 °C. The reaction time is 2 hours. The yield is 89 %.

5-Chlorovaleric acid can be prepared by 5-chloro-pentan-1-ol.

Uses of 5-Chlorovaleric acid: (1) it is used as a pharmaceutical intermediate; (2) it is used to produce other chemicals. For example, it can react with methanol to get 5-chloro-pentanoic acid methyl ester. The reaction occurs with reagent SOCl2 at temperature of 20 °C. The reaction time is 12 hours. The yield is 85 %.

5-Chlorovaleric acid can react with methanol to get 5-chloro-pentanoic acid methyl ester.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. 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: ClCCCCC(=O)O
(2) InChI: InChI=1S/C5H9ClO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
(3) InChIKey: YSXDKDWNIPOSMF-UHFFFAOYSA-N