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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenoic acid,2-chloro-, sodium salt (1:1)
98408-17-4 structure

2-Propenoic acid,2-chloro-, sodium salt (1:1)

Iupac Name:8-bromo-7-(3-chloropropyl)-1,3-dimethylpurine-2,6-dione
CAS No.:98408-17-4
EINECS(EC#): 426-540-0; 608-407-0
Molecular Weight:335.58
Molecular Formula:C20H32B2O4 (isomer)
Names and Identifiers
Synonyms

2-Propenoicacid, 2-chloro-, sodium salt (9CI) Acrylic acid, 2-chloro-, sodium salt (8CI)

Inchi
InChI=1S/C10H12BrClN4O2/c1-14-7-6(8(17)15(2)10(14)18)16(5-3-4-12)9(11)13-7/h3-5H2,1-2H3
InChkey
GVVOAVOHACRAIB-UHFFFAOYSA-N
Canonical Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCCCl
Isomers Smiles
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)Br)CCCCl
Properties
Density
1.511
Boiling Point
331 °C at 760 mmHg
Safety and Handling
Specification

The 2-Chloroacrylic acid sodium salt, with the cas registry number 32997-86-7, is also known as 2-Propenoic acid, 2-chloro-, sodium salt (1:1) and Sodium cis-2-chloroacrylate. This chemical's molecular formula is C3H2ClNaO2 and formula weight is 128.49. What's more, its systematic name is called Sodium 2-chloroprop-2-enoate.

Physical properties about this chemical are: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 73.1 °C; (14)Enthalpy of Vaporization: 47.78 kJ/mol; (15)Boiling Point: 197.2 °C at 760 mmHg; (16)Vapour Pressure: 0.163 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].[O-]C(=O)C(\Cl)=C
(2)InChI: InChI=1/C3H3ClO2.Na/c1-2(4)3(5)6;/h1H2,(H,5,6);/q;+1/p-1
(3)InChIKey: BNGQLYQWSYXQLK-REWHXWOFAU

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