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Home> Hot Product Listed T   > T6770343
75-97-8 structure

T6770343

Iupac Name:3,3-dimethylbutan-2-one
CAS No.:75-97-8
Molecular Weight:100.161
Molecular Formula:C18H24N4O3 (isomer)
Names and Identifiers
Synonyms

MCULE-1071875378 MOLPORT-009-117-349 n-[(3-bromophenyl)(cyano)methyl]-3-(2-chlorophenyl)propanamide Z979008094

Inchi
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3
InChkey
PJGSXYOJTGTZAV-UHFFFAOYSA-N
Canonical Smiles
CC(=O)C(C)(C)C
Properties
Melting Point
-52.5℃
Refractive Index
1.395-1.397
HS Code
29141990
Safety and Handling
Risk Statements
R11;R22
Safety Statements
S16;S20/21
HazardClass
3
PackingGroup
II
Transport
UN 1224
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

H412 Harmful to aquatic life with long lasting effects

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

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:100.161g/mol
  • Molecular Formula:C18H24N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:100.089
  • Monoisotopic Mass:100.089
  • Complexity:76.7
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:7
  • 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: AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAAAI AIAQAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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