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bis(hydroxymethyl)phosphorylmethylthiourea structure
bis(hydroxymethyl)phosphorylmethylthiourea structure

bis(hydroxymethyl)phosphorylmethylthiourea

Iupac Name:5-methylquinoxaline
CAS No.:13708-12-8
Molecular Weight:144.17322
1. Names and Identifiers
1.1 Name
bis(hydroxymethyl)phosphorylmethylthiourea
1.2 CAS No.
13708-12-8
1.3 CID
61670
1.4 Molecular Formula
H2HGO (isomer)
1.5 Inchi
InChI=1S/C9H8N2/c1-7-3-2-4-8-9(7)11-6-5-10-8/h2-6H,1H3
1.6 InChkey
CQLOYHZZZCWHSG-UHFFFAOYSA-N
1.7 Canonical Smiles
CC1=C2C(=CC=C1)N=CC=N2
1.8 Isomers Smiles
CC1=C2C(=CC=C1)N=CC=N2
2. 3D Conformer
3. Properties
3.1 Melting Point
20-21 °C
3.2 Vapour
0.0465mmHg at 25°C
3.3 Refractive Index
n20/D 1.62(lit.)
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:144.17322g/mol
  • Molecular Formula:H2HGO
  • XLogP3-AA:2
  • Exact Mass:144.068748
  • Monoisotopic Mass:144.068748
  • Complexity:136
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:25.8
  • Heavy Atom Count:11
  • 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
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