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Home> Encyclopedia > Hot Product Listed 2   > 2-Butenoic acid,2,4,4-trichloro-3-formyl-, (2Z)-
80-50-2 structure

2-Butenoic acid,2,4,4-trichloro-3-formyl-, (2Z)-

Iupac Name:[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate;bromide
CAS No.:80-50-2
EINECS(EC#): 260-537-3
Molecular Weight:362.352
Molecular Formula:C5H8N2O4 (isomer)
Names and Identifiers
Synonyms

(2z)-2,4,4-trichloro-3-formylbut-2-enoic acid (e)-2,4,4-trichloro-3-formyl-2-butenoic acid (z)-2,4,4-trichloro-3-formylbut-2-enoic acid (z)-2-chloro-3-(dichloromethyl)-4-oxo-2-butenoic acid (z)-2-chloro-3-(dichloromethyl)-4-oxobutenoic acid (z)-3-formyl-2,4,4-trichloro-2-butenoic acid 2-butenoic acid, 2,4,4-trichloro-3-formyl-, (z)- 2-butenoic acid, 3-formyl-2,4,4-trichloro-, (z)- 2-Butenoicacid, 2,4,4-trichloro-3-formyl-, (Z)- 2-chloro-3-dichloromethyl-4-oxo-2-butenoic acid AC1MI18H ccris 3767 CHEMBL468374 LS-47153 Mutagen X MX OR180773 zmx

Inchi
InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16?;
InChkey
QSFKGMJOKUZAJM-JXMYBXCISA-M
Canonical Smiles
CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.[Br-]
Isomers Smiles
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
Properties
Density
1.177
Melting Point
329 DEG C
Boiling Point
140.9°Cat760mmHg
Flash Point
198.7°C
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
Poison by subcutaneous, intravenous, and intraperitoneal routes. Moderately toxic by ingestion. When heated to decomposition it emits toxic fumes of Br− and NOx.-
Transport
UN 3077 9/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

H400 Very toxic to aquatic life

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/…if you feel unwell.

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

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

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

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:362.352g/mol
  • Molecular Formula:C5H8N2O4
  • Compound Is Canonicalized:True
  • Exact Mass:361.162
  • Monoisotopic Mass:361.162
  • Complexity:318
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26.3A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:2
  • 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: AAADcfB6MAAAEAAAAAAAAAAAAAAAAWAAAAAsAAAABgAAAAAAAAAAHgAAAAAADTzhgAYCCAMABAAI AACQCAAAAAAAAAAAAAEIAAAAABIAgAAGAAAGAACAAAGYwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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