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Home> Hot Product Listed B   > Benzeneacetic acid,3-fluoro-5-(trifluoromethyl)-
54965-24-1 structure

Benzeneacetic acid,3-fluoro-5-(trifluoromethyl)-

Iupac Name:2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CAS No.:54965-24-1
Molecular Weight:563.647
Molecular Formula:C9H15NS (isomer)
Names and Identifiers
Synonyms

2-(3-Fluoro-5-(trifluoroMethyl)phenyl)acetic acid 2-[3-fluoranyl-5-(trifluoromethyl)phenyl]ethanoic acid 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid 2-[5-Fluoro-3-(trifluoromethyl)phenyl]acetic acid 3-Fluoro-5-(trifluoromethyl)benzeneacetic acid 3-Fluoro-5-(trifluoroMethyl)benzenelacetic Acid 3-fluoro-5-(trifluoromethyl)phenylacetic acid 3-fluoro-5-(trifluoromethyl)-phenylacetic acid 3-FLUORO-5-(TRIFLUOROMETHYL)PHENYLACETIC ACID 98 3-Fluoro-5-(trifluoromethyl)phenylacetic acid 98% 3-fluoro-5-trifluoromethyl-phenylacetic acid A813808 AB0030974 AJ-49944 AS-18927 BC676523 benzeneacetic acid, 3-fluoro-5-(trifluoromethyl)- DTXSID80374670 fluorotrifluoromethylphenylaceticacid6 I01-5562 LQIBHDUPSIQRPV-UHFFFAOYSA-N MCULE-8866535390 mfcd00061188 MOLPORT-000-156-077 OR015846 RTR-009091 SBB064732 SCHEMBL153296 ST2405079 SY021831 TRA0000699 VZ26850 ZINC4265140

Inchi
InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;
InChkey
FQZYTYWMLGAPFJ-OQKDUQJOSA-N
Canonical Smiles
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Isomers Smiles
CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
Properties
Density
1.117
Melting Point
140-144℃
Boiling Point
247.7 ºC at 760 mmHg
Flash Point
108°C
Safety and Handling
Risk Statements
R22;R45
Safety Statements
S45;S53
Hazard Note
H302; H350; H360
Safety
Hazard Codes XiRisk Statements 36/37/38Safety Statements 26-36Hazard Note Irritant
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

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

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:563.647g/mol
  • Molecular Formula:C9H15NS
  • Compound Is Canonicalized:True
  • Exact Mass:563.252
  • Monoisotopic Mass:563.252
  • Complexity:690
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:145A^2
  • Heavy Atom Count:41
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAACAAADEThmAYyDoMABgCI AiDSCAICCAAgIAAIiAFOCIgPJjaEMRqDeCCl4BEZqAfL5uAOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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