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19387-91-8 structure

Iupac Name:1-(2-ethylsulfonylethyl)-2-methyl-5-nitroimidazole
CAS No.:19387-91-8
Molecular Weight:247.269
Molecular Formula:C28H25CLN2O3 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3
InChkey
HJLSLZFTEKNLFI-UHFFFAOYSA-N
Canonical Smiles
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C
Properties
Melting Point
125oCto 128oC
Vapour
1E-10mmHg at 25°C
Refractive Index
1.599
Safety and Handling
Risk Statements
R20/21/22;R40
Safety Statements
S26;S36
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 19387-91-8 EC: ·ECHA C&L Inventory for CAS: CAS: 19387-91-8 EC:
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Germ cell mutagenicity, Category 2

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312 Harmful in contact with skin

H332 Harmful if inhaled

H341 Suspected of causing genetic defects

H351 Suspected of causing cancer

Precautionary statement(s)
Prevention

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

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

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

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.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

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:247.269g/mol
  • Molecular Formula:C28H25CLN2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.4
  • Exact Mass:247.063
  • Monoisotopic Mass:247.063
  • Complexity:345
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:106A^2
  • Heavy Atom Count:16
  • 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: AAADccBzOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAQEAAAAAADFQwSvsBccUAqh ABInZ3BAgC0RErAhQAAYMAKASAAACAAQAAAIAIKgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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