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Home> Hot Product Listed B   > Benzene,1,4-difluoro-2-isothiocyanato-
84624-17-9 structure

Benzene,1,4-difluoro-2-isothiocyanato-

Iupac Name:(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CAS No.:84624-17-9
EINECS(EC#): 250-975-3
Molecular Weight:339.391
Molecular Formula:C14H11NOS (isomer)
Names and Identifiers
Synonyms

1,4-Difluoro-2-isothiocyanatobenzene 2,5-Difluorophenyl isothiocyanate

Inchi
InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m1/s1
InChkey
UGNIYGNGCNXHTR-GOSISDBHSA-N
Canonical Smiles
CC(C)C(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
Properties
Density
87
Melting Point
143-144℃
Boiling Point
361.4°Cat760mmHg
Flash Point
79.9°C
Alpha
17 º (C=1, DMF)
Safety and Handling
Safety Statements
S22;S24/25
Safety

Safety information of 2,5-DIFLUOROPHENYL ISOTHIOCYANATE (206559-57-1):
Hazard Codes  C,T
Risk Statements  34-36/37/38-20/21/22
R34: Causes burns
R36/37/38: Irritating to eyes, respiratory system and skin
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed 
Safety Statements  26-27-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S27: Take off immediately all contaminated clothing
S45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR  2810
WGK Germany  3
Hazard Note  Toxic
HazardClass  6.1
PackingGroup  II

Sensitive
Moisture Sensitive
Transport
OTH
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:339.391g/mol
  • Molecular Formula:C14H11NOS
  • Compound Is Canonicalized:True
  • Exact Mass:339.147
  • Monoisotopic Mass:339.147
  • Complexity:470
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:75.6A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:1
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHgAQCAAADSjhmAYyCILABgCI AiDSGAACAAAgAAAIiIGIAIkKIDKAETCMYAAk1gEYiAeAwPAOgAAAAAAQAAAAAAAAACAAAQAACAAA AA==
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  • Tel:+86-0592-5567629
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  • Fax:86-21-61294103
  • Tel:86-371-86658258
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  • Tel:86-311-66600578
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