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SCHEMBL1975634 structure
SCHEMBL1975634 structure

SCHEMBL1975634

Iupac Name:N,N-dimethylacetamide
CAS No.: 127-19-5
Molecular Weight:87.122
Modify Date.: 2022-03-15 23:29
1. Names and Identifiers
1.1 Name
SCHEMBL1975634
1.2 Synonyms

benzene, 1-chloro-2-methyl-4-[(1e)-2-nitroethenyl]-

1.3 CAS No.
127-19-5
1.4 CID
31374
1.5 Molecular Formula
C11H9N3O (isomer)
1.6 Inchi
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
1.7 InChkey
FXHOOIRPVKKKFG-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(=O)N(C)C
1.9 Isomers Smiles
CC(=O)N(C)C
2. Properties
3.1 Melting point
-20℃
3.1 Refractive index
1.437-1.439
3.1 Vapour pressure
0.107mmHg at 25°C
3.1 Precise Quality
87.06840
3.1 PSA
20.31000
3.1 logP
0.09450
3. Safety and Handling
4.1 Symbol
GHS07;GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R20/21;R61
4.1 Safety Statements
S45;S53
4.1 Hazard Declaration
H312 + H332; H319; H360D
4.1 RIDADR
180kgs
4.1 Caution Statement
P201-P261-P280-P305 + P351 + P338-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
TX9625000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H312 Harmful in contact with skin

H332 Harmful if inhaled

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

5. Computational chemical data
  • Molecular Weight: 87.122g/mol
  • Molecular Formula: C11H9N3O
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 87.068413911
  • Monoisotopic Mass: 87.068413911
  • Complexity: 58.6
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 20.3
  • Heavy Atom Count: 6
  • 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: AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAACBgAQCAAMAAAAIAAEQEAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
  • Why is the acidity order true? C H X 3 C O C H X 3 > C H X 3 C O X 2 C H X 3 > C H X 3 C O N ( C H X 3 ) X 2 " style="text-align: center; position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" C H X 3 C O C H X 3 > C H X 3 C O X 2 C H X 3 > C H X 3 C O N ...
  • General Description N,N-Dimethylacetamide is a highly polar aprotic solvent, micro ammonia odor, very strong dissolving power, soluble wide, miscible with water, aromatics, esters, ketones, alcohols, ether, benzene and chloroform and other arbitrary and enable activation of molecular compounds. N,N...
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