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MOLPORT-020-152-909 structure
MOLPORT-020-152-909 structure

MOLPORT-020-152-909

Iupac Name:zinc;N,N-dibenzylcarbamodithioate
CAS No.:14726-36-4
Molecular Weight:610.188
1. Names and Identifiers
1.1 Name
MOLPORT-020-152-909
1.2 Synonyms

MCULE-3523163292 n-[(3,4-difluorophenyl)methyl]-n-methyl-3,4-dihydro-2h-1-benzopyran-4-carboxamide Z1096226566

1.3 CAS No.
14726-36-4
1.4 CID
84610
1.5 Molecular Formula
C19H14F2N2O2S (isomer)
1.6 Inchi
InChI=1S/2C15H15NS2.Zn/c2*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h2*1-10H,11-12H2,(H,17,18);/q;;+2/p-2
1.7 InChkey
AUMBZPPBWALQRO-UHFFFAOYSA-L
1.8 Canonical Smiles
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2]
1.9 Isomers Smiles
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(=S)[S-].[Zn+2]
2. Properties
3.1 Melting point
183-188℃
3.1 Vapour pressure
7.06E-07mmHg at 25°C
3.1 Precise Quality
608.04300
3.1 PSA
121.26000
3.1 logP
8.33990
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

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:610.188g/mol
  • Molecular Formula:C19H14F2N2O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:608.042675
  • Monoisotopic Mass:608.042675
  • Complexity:230
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:72.7
  • Heavy Atom Count:37
  • 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:3
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