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2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)- structure
2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)- structure

2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)-

Iupac Name:1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;hydrochloride
CAS No.:66357-59-3
Molecular Weight:350.86
1. Names and Identifiers
1.1 Name
2-Propanone, 1-(dimethylamino)-3-(4-nitrophenyl)-
1.2 CAS No.
66357-59-3
1.3 CID
3033332
1.4 Molecular Formula
C17H24BrNO2 (isomer)
1.5 Inchi
InChI=1S/C13H22N4O3S.ClH/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3;/h4-5,9,14-15H,6-8,10H2,1-3H3;1H/b13-9+;
1.6 InChkey
GGWBHVILAJZWKJ-KJEVSKRMSA-N
1.7 Canonical Smiles
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C.Cl
1.8 Isomers Smiles
CN/C(=C\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C.Cl
2. Properties
3.1 Melting point
134°C (dec.)
3.1 Precise Quality
350.11800
3.1 PSA
111.56000
3.1 logP
3.56600
3. Safety and Handling
4.1 Risk Statements
20/21/22-39/23/24/25-23/24/25-11
4.1 Safety Statements
22-24/25-45-36/37-16-7
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
KM6557000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

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.

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

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

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

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

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.

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

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.

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

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:350.86g/mol
  • Molecular Formula:C17H24BrNO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:350.1179395
  • Monoisotopic Mass:350.1179395
  • Complexity:347
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:112
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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