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Home> Hot Product Listed M   > MOLPORT-020-121-011
12039-13-3 structure

MOLPORT-020-121-011

Iupac Name:bis(sulfanylidene)titanium
CAS No.:12039-13-3
Molecular Weight:112
Molecular Formula:C18H20F2N4O2 (isomer)
Names and Identifiers
Synonyms

2-[(3-fluorophenyl)methyl]-n-(2-methoxyethyl)pyrrolidine-1-carboxamide MCULE-9719682124 Z746933724

Inchi
InChI=1S/2S.Ti
InChkey
CFJRPNFOLVDFMJ-UHFFFAOYSA-N
Canonical Smiles
S=[Ti]=S
Safety and Handling
Risk Statements
36/37/38
Safety Statements
26-37/39
HazardClass
4.3
PackingGroup
III
Transport
UN 3174 4.2/PG 3
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 12039-13-3 EC: MOLPORT-020-121-011 ·ECHA C&L Inventory for CAS: CAS: 12039-13-3 EC: MOLPORT-020-121-011
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Self- heating substances and mixtures, Category 2

Skin irritation, Category 2

Eye irritation, Category 2

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)

H252 Self-heating in large quantities; may catch fire

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P235 Keep cool.

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

P264 Wash ... thoroughly after handling.

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

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

Response

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

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

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

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

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

P407 Maintain air gap between stacks or pallets.

P413 Store bulk masses greater than \u2026 kg/\u2026lbs at temperatures not exceeding \u2026\u00b0C/\u2026\u00b0F.

P420 Store separately.

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

Computational chemical data
  • Molecular Weight:112g/mol
  • Molecular Formula:C18H20F2N4O2
  • Compound Is Canonicalized:True
  • Exact Mass:111.892
  • Monoisotopic Mass:111.892
  • Complexity:18.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:64.2A^2
  • Heavy Atom Count:3
  • 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: AAADcQAAAABgAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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