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Home> Encyclopedia >   /  Organic Acid  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Other Chemicals  /  Inorganic Acids
Benzene,1-chloro-2,4-diisocyanato- structure
Benzene,1-chloro-2,4-diisocyanato- structure

Benzene,1-chloro-2,4-diisocyanato-

Iupac Name:(Z)-octadec-9-enoic acid
CAS No.:112-80-1
Molecular Weight:282.468
1. Names and Identifiers
1.1 Name
Benzene,1-chloro-2,4-diisocyanato-
1.2 Synonyms

1-chloro-2,4-diisocyanatobenzene 1-Chloro-2,4-phenylene diisocyanate 2,4-diisocyanato-1-chlorobenzene 4998-28-1 4-chloro-1,3-phenylene diisocyanate 4-Chlorobenzene-1,3-diyldiisocyanate 4-Chloro-m-phenylene isocyanate Chlorobenzene-2,4-diisocyanate DTXSID70325575 Isocyanic acid, 4-chloro-m-phenylene ester (6CI,7CI,8CI) NSC 511730 NSC511730

1.3 CAS No.
112-80-1
1.4 CID
445639
1.5 Molecular Formula
C13H14N4O (isomer)
1.6 Inchi
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-
1.7 InChkey
ZQPPMHVWECSIRJ-KTKRTIGZSA-N
1.8 Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)O
1.9 Isomers Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)O
2. 3D Conformer
3. Properties
3.1 Density
1.35
3.2 Melting Point
13℃
3.3 Vapour
1.40e-06 mmHg
3.4 Refractive Index
1.4585-1.4605
3.5 Flash Point
149.2°C
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26;S37/39
4.3 Hazard Note
H315
4.4 Transport
UN 1198 3/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:282.468g/mol
  • Molecular Formula:C13H14N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.5
  • Exact Mass:282.256
  • Monoisotopic Mass:282.256
  • Complexity:234
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCI ACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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