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SCHEMBL1285213 structure
SCHEMBL1285213 structure

SCHEMBL1285213

Iupac Name:(113C)methan(18O)one
CAS No.:35907-63-2
Molecular Weight:32.05
1. Names and Identifiers
1.1 Name
SCHEMBL1285213
1.2 Synonyms

(4-bromo-2-methyl-6-nitrophenyl)methanamine AK252905 AKOS027284091

1.3 CAS No.
35907-63-2
1.4 CID
90471743
1.5 Molecular Formula
C18H27N3O4 (isomer)
1.6 Inchi
InChI=1S/CH2O/c1-2/h1H2/i1+1,2+2
1.7 InChkey
WSFSSNUMVMOOMR-RGIGPVFXSA-N
1.8 Canonical Smiles
C=O
1.9 Isomers Smiles
[13CH2]=[18O]
2. Properties
3.1 Melting Point
-205 °C(lit.)
3. Safety and Handling
4.1 Risk Statements
61-12-23-48/23
4.2 Safety Statements
Hazard Codes F+,TRisk Statements 61-12-23-48/23Safety Statements 53-45RIDADR UN 1016 2.3 WGK Germany 1
4.3 Transport
UN 1016 2.3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable gases, Category 1

Gases under pressure: Compressed gas

Acute toxicity - Inhalation, Category 3

Reproductive toxicity, Category 1A

Specific target organ toxicity – repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H220 Extremely flammable gas

H280 Contains gas under pressure; may explode if heated

H331 Toxic if inhaled

H360 May damage fertility or the unborn child

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

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.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

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

Response

P377 Leaking gas fire: Do not extinguish, unless leak can be stopped safely.

P381 In case of leakage, eliminate all ignition sources.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/…

P321 Specific treatment (see ... on this label).

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

P314 Get medical advice/attention if you feel unwell.

Storage

P403 Store in a well-ventilated place.

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:32.05g/mol
  • Molecular Formula:C18H27N3O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.2
  • Exact Mass:33.018164511
  • Monoisotopic Mass:33.018164511
  • Complexity:2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:2
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:2
  • Covalently-Bonded Unit Count:1
6. Recommended Suppliers
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CARBON MONOXIDE (13C; 18O)
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2019/11/25
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