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Home> Encyclopedia >   /  Antioxidants  /  Preservatives  /  Pharmaceutical Intermediates  /  Cosmetic Raw Materials  /  Organic Intermediate
Benzene,2-chloro-1,3,4-trifluoro- structure
Benzene,2-chloro-1,3,4-trifluoro- structure

Benzene,2-chloro-1,3,4-trifluoro-

Iupac Name:propyl 4-hydroxybenzoate
CAS No.:94-13-3
Molecular Weight:180.20048
1. Names and Identifiers
1.1 Name
Benzene,2-chloro-1,3,4-trifluoro-
1.2 Synonyms

1-Chloro-2,3,6-trifluorobenzene 2,3,6-Trifluorochlorobenzene 2-chloro-1,3,4-trifluorobenzene 39153-73-6 3-chloro-1,2,4-trifluorobenzene AC1L3KXF benzene, 2-chloro-1,3,4-trifluoro- Benzene,2-chloro-1,3,4-trifluoro- BG00905630 DTXSID80192396 ZINC111341128

1.3 CAS No.
94-13-3
1.4 CID
7175
1.5 Molecular Formula
C44H34O22 (isomer)
1.6 Inchi
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
1.7 InChkey
QELSKZZBTMNZEB-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCOC(=O)C1=CC=C(C=C1)O
1.9 Isomers Smiles
CCCOC(=O)C1=CC=C(C=C1)O
2. 3D Conformer
3. Properties
3.1 Density
1.079
3.2 Melting Point
95-99℃
3.3 Boiling Point
279.2°Cat760mmHg
3.4 Vapour
3.07X10-4 mm Hg at 25 °C (est)
3.5 Refractive Index
1.5050
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S24/25
4.3 PackingGroup
Z01
4.4 Transport
无资料?
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:180.20048g/mol
  • Molecular Formula:C44H34O22
  • XLogP3-AA:3
  • Exact Mass:180.078644
  • Monoisotopic Mass:180.078644
  • Complexity:160
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:13
  • 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:1
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