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Cyclopropene,1,2,3,3-tetrachloro- structure
Cyclopropene,1,2,3,3-tetrachloro- structure

Cyclopropene,1,2,3,3-tetrachloro-

Iupac Name:calcium;2-hydroxypropanoate
CAS No.:814-80-2
Molecular Weight:218.218
1. Names and Identifiers
1.1 Name
Cyclopropene,1,2,3,3-tetrachloro-
1.2 Synonyms

1,2,3,3-Tetrachloro-1-cyclopropene 1,2,3,3-TETRACHLORO-CYCLOPROPENE Cyclopropene, 1,2,3,3-tetrachloro- Cyclopropene, tetrachloro- TETRACHLOROCYCLOPROPENE Tetrachlorocyclopropene 98% Tetrachlorocyclopropene,98%

1.3 CAS No.
814-80-2
1.4 CID
13144
1.5 Molecular Formula
C12H13CLO (isomer)
1.6 Inchi
InChI=1/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2
1.7 InChkey
MKJXYGKVIBWPFZ-UHFFFAOYSA-L
1.8 Canonical Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
1.9 Isomers Smiles
CC(C(=O)[O-])O.CC(C(=O)[O-])O.[Ca+2]
2. 3D Conformer
3. Properties
3.1 Melting Point
> 120
3.2 Boiling Point
584.8°Cat760mmHg
3.3 Refractive Index
INDEX OF REFRACTION: 1.470 (ALPHA), 1.510 (GAMMA); ELONGATION: +, EXTINCTION PARALLEL
3.4 Flash Point
213.5°C
3.5 Chemical Properties
clear colorless liquid
3.6 Color/Form
Clear colorless
4. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 24 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H319 (95.83%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (95.83%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P271, P280, P304+P340, P305+P351+P338, P312, P337+P313, P403+P233, P405, and P501
5. Safety and Handling
5.1 Risk Statements
R36/37/38
5.2 Safety Statements
26-36/37/39
5.3 Safety
Hazard Codes:Xi
Risk Statements:36/37
36/37:Irritating to eyes and respiratory system
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
RIDADR:UN 2810 6.1/PG 2
WGK Germany:3
5.4 Specification

clear colorless liquid
Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
6. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H320 Causes eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

7. Computational chemical data
  • Molecular Weight:218.218g/mol
  • Molecular Formula:C12H13CLO
  • Exact Mass:218.010329
  • Monoisotopic Mass:218.010329
  • Complexity:53.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:121
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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