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Home> Hot Product Listed P   > PB-03004821
84381-54-4 structure

PB-03004821

Iupac Name:N,N-diethyl-4-isothiocyanatoaniline
CAS No.:84381-54-4
Molecular Weight:206.307
Molecular Formula:C19H18N2O3 (isomer)
Names and Identifiers
Synonyms

[(3-fluoro-4-methylphenyl)carbamoyl]methyl 3-ethyl-4-oxo-3,4-dihydrophthalazine-1-carboxylate [(3-fluoro-4-methylphenyl)carbamoyl]methyl 3-ethyl-4-oxophthalazine-1-carboxylate AKOS016848185 MCULE-2728029965 MOLPORT-010-537-869 Z15461360 ZINC8806171

Inchi
InChI=1S/C11H14N2S/c1-3-13(4-2)11-7-5-10(6-8-11)12-9-14/h5-8H,3-4H2,1-2H3
InChkey
PGWXUTHWTCRUAM-UHFFFAOYSA-N
Canonical Smiles
CCN(CC)C1=CC=C(C=C1)N=C=S
Properties
Melting Point
27 °C
Refractive Index
1.6685
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S26;S36/37/39
PackingGroup
II
Transport
2811
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 84381-54-4 EC: PB-03004821 ·ECHA C&L Inventory for CAS: CAS: 84381-54-4 EC: PB-03004821
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H314 Causes severe skin burns and eye damage

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:206.307g/mol
  • Molecular Formula:C19H18N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.7
  • Exact Mass:206.088
  • Monoisotopic Mass:206.088
  • Complexity:199
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.7A^2
  • Heavy Atom Count:14
  • 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: AAADccBzAABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAQAAAAACAjBEAQywIMAAACk ACRCRACCAAAhAgAIiAAIZIgIICLAkZGEIAhggADIyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAA AA==
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