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MOLPORT-010-744-216 structure
MOLPORT-010-744-216 structure

MOLPORT-010-744-216

Iupac Name:N-[2-(sulfidocarbothioylamino)ethyl]carbamodithioate
CAS No.:12122-67-7
Molecular Weight:210.346
1. Names and Identifiers
1.1 Name
MOLPORT-010-744-216
1.2 Synonyms

8-((3-chloro-4-fluorophenyl)sulfonyl)-3-(m-tolyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one 8-[(3-chloro-4-fluorophenyl)sulfonyl]-3-(3-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one AKOS021694589 F3411-3118 MCULE-3472215292 ZINC35432566

1.3 CAS No.
12122-67-7
1.4 CID
4228010
1.5 Molecular Formula
C16H11NO3 (isomer)
1.6 Inchi
InChI=1S/C4H8N2S4/c7-3(8)5-1-2-6-4(9)10/h1-2H2,(H2,5,7,8)(H2,6,9,10)/p-2
1.7 InChkey
AWYFNIZYMPNGAI-UHFFFAOYSA-L
1.8 Canonical Smiles
C(CNC(=S)[S-])NC(=S)[S-]
1.9 Isomers Smiles
C(CNC(=S)[S-])NC(=S)[S-]
2. Properties
3.1 Melting point
157 deg C (decomposes)
3.1 Vapour pressure
<1x l0-5 at 20 °C
3.1 Precise Quality
273.87100
3.1 PSA
88.24000
3.1 logP
0.60850
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R37;R43
4.1 Safety Statements
S8;S24/25;S46
4.1 Packing Group
I; II; III
4.1 Hazard Class
6.1
4.1 Hazard Declaration
H317-H335
4.1 RIDADR
61880?
4.1 Caution Statement
P261-P280
4.1 WGK Germany
3
4.1 RTECS
ZH3325000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:210.346g/mol
  • Molecular Formula:C16H11NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:209.94138289
  • Monoisotopic Mass:209.94138289
  • Complexity:108
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:90.2
  • Heavy Atom Count:10
  • 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
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