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Home> Encyclopedia > Hot Product Listed 2   > 2-Propenoic acid,2-chloro-, sodium salt (1:1)
823-85-8 structure

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

Iupac Name:(4-fluorophenyl)hydrazine;hydrochloride
CAS No.:823-85-8
EINECS(EC#): 426-540-0; 608-407-0
Molecular Weight:162.59300
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/C6H7FN2.ClH/c7-5-1-3-6(9-8)4-2-5;/h1-4,9H,8H2;1H
InChkey
FEKUXLUOKFSMRO-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1NN)F.Cl
Properties
Density
1.511
Melting Point
≥300°C(lit.)
Boiling Point
331 °C at 760 mmHg
HS Code
29280090
Safety and Handling
Risk Statements
R20/21/22; R36/37/38; R40; R43
Safety Statements
S26-S36-S36/37/39-S22
Hazard Note
H315; H319; H335
PackingGroup
I; II; III
Transport
OTH
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

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 3

Carcinogenicity, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H315 Causes skin irritation

H318 Causes serious eye damage

H331 Toxic if inhaled

H351 Suspected of causing cancer

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:162.59300g/mol
  • Molecular Formula:C20H32B2O4
  • Compound Is Canonicalized:True
  • Exact Mass:162.036
  • Monoisotopic Mass:162.036
  • Complexity:79.1
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38A^2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBjAQAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAYAAAACAiBEAgwwIBiAACA ACRCQACCBAAgAgIYqAAAZIgIICKAkZGAIABgkAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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