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3-(2-Chloropropanoyl)-5-(trifluoromethyl)benzonitrile structure
3-(2-Chloropropanoyl)-5-(trifluoromethyl)benzonitrile structure

3-(2-Chloropropanoyl)-5-(trifluoromethyl)benzonitrile

Iupac Name:2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CAS No.:144060-53-7
Molecular Weight:316.375
1. Names and Identifiers
1.1 Name
3-(2-Chloropropanoyl)-5-(trifluoromethyl)benzonitrile
1.2 CAS No.
144060-53-7
1.3 CID
134018
1.4 Molecular Formula
C12H7BRFNO (isomer)
1.5 Inchi
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
1.6 InChkey
BQSJTQLCZDPROO-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
1.8 Isomers Smiles
CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
238-239°C
3.2 Vapour
2.41E-12mmHg at 25°C
3.3 Refractive Index
1.605
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:316.375g/mol
  • Molecular Formula:C12H7BRFNO
  • Compound Is Canonicalized:True
  • Exact Mass:316.088
  • Monoisotopic Mass:316.088
  • Complexity:448
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:111A^2
  • Heavy Atom Count:22
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQACAAADQyh3gIyj5IIFgi8 ByTyTACi+KBlKDgImDU2TNgMprrksRuGeajmwBHouU+Q0GIOIAACAAAIAABAAAQAABAAAAAAAAAA AA==
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