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MOLPORT-009-575-103 structure
MOLPORT-009-575-103 structure

MOLPORT-009-575-103

Iupac Name:manganese(2+);sulfate
CAS No.:7785-87-7
Molecular Weight:151
1. Names and Identifiers
1.1 Name
MOLPORT-009-575-103
1.2 Synonyms

4-[2-(4-cyclopropylpiperazin-1-yl)acetamido]-n,n-dimethylbenzamide MCULE-8990878306 T6794161 Z900337786 ZINC58216080

1.3 CAS No.
7785-87-7
1.4 CID
24580
1.5 Molecular Formula
C16H22ClN3O2 (isomer)
1.6 Inchi
InChI=1S/Mn.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
1.7 InChkey
SQQMAOCOWKFBNP-UHFFFAOYSA-L
1.8 Canonical Smiles
[O-]S(=O)(=O)[O-].[Mn+2]
1.9 Isomers Smiles
[O-]S(=O)(=O)[O-].[Mn+2]
2. Properties
3.1 Melting point
700°C
3.1 Precise Quality
150.89000
3.1 PSA
88.64000
3.1 logP
-0.25720
3. Safety and Handling
4.1 Risk Statements
48/20/22-51/53
4.1 Safety Statements
22-61
4.1 RIDADR
UN 1760
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

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

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:151g/mol
  • Molecular Formula:C16H22ClN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:150.889773
  • Monoisotopic Mass:150.889773
  • Complexity:62.2
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:88.6
  • 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:2
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