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Home> Hot Product Listed 1   > 1-phenylbutane-1,4-diol
58-98-0 structure

1-phenylbutane-1,4-diol

Iupac Name:[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,
4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CAS No.:58-98-0
Molecular Weight:404.161182
Molecular Formula:C18H14O2 (isomer)
Names and Identifiers
Synonyms

1,4-butanediol, 1-phenyl- 1-phenyl-butane-1,4-diol AC1L6AM0 AC1Q771Y ACMC-20MW27 AKOS017516318 CTK4J0841 LP072423 nsc98557 nsc-98557 SCHEMBL2316371

Inchi
InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Canonical Smiles
C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
Isomers Smiles
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O
Properties
Boiling Point
567.7°C at 760 mmHg
Refractive Index
1.643
Flash Point
207.1°C
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 58-98-0 EC: 1-phenylbutane-1,4-diol ·ECHA C&L Inventory for CAS: CAS: 58-98-0 EC: 1-phenylbutane-1,4-diol
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:404.161182g/mol
  • Molecular Formula:C18H14O2
  • XLogP3-AA:_4.7
  • Exact Mass:404.002197
  • Monoisotopic Mass:404.002197
  • Complexity:676
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:212
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:4
  • 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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