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Home> Hot Product Listed T   > T6562442
1174064-57-3 structure

T6562442

Iupac Name:4-isocyanato-1-methylpyrazole
CAS No.:1174064-57-3
Molecular Weight:123.115
Molecular Formula:C16H17N3O2S2 (isomer)
Names and Identifiers
Synonyms

2-[4-(2,5-difluorobenzenesulfonamido)piperidin-1-yl]acetamide MCULE-8433138269 MOLPORT-009-527-243 Z223346470 ZINC44894081

Inchi
InChI=1S/C5H5N3O/c1-8-3-5(2-7-8)6-4-9/h2-3H,1H3
InChkey
TXMLNGHIFGKEFH-UHFFFAOYSA-N
Canonical Smiles
CN1C=C(C=N1)N=C=O
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1174064-57-3 EC: T6562442 ·ECHA C&L Inventory for CAS: CAS: 1174064-57-3 EC: T6562442
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 3

Respiratory sensitization, Category 1

Specific target organ toxicity – single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H331 Toxic if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

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

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

P284 [In case of inadequate ventilation] wear respiratory protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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.

P311 Call a POISON CENTER/doctor/…

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P312 Call a POISON CENTER/doctor/…if 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

Computational chemical data
  • Molecular Weight:123.115g/mol
  • Molecular Formula:C16H17N3O2S2
  • Compound Is Canonicalized:True
  • Exact Mass:123.043
  • Monoisotopic Mass:123.043
  • Complexity:141
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.2A^2
  • Heavy Atom Count:9
  • 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: AAADcYBjIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAIAAAACAjBEgQuwJIIAACq ABRnVACQBAARkgAQUCAodBAAQIBAQUAUhAgACABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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