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Home> Hot Product Listed 1   > 1-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester
13938-94-8 structure

1-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester

Iupac Name:formaldehyde;rhodium;triphenylphosphane;chloride
CAS No.:13938-94-8
Molecular Weight:692.965
Molecular Formula:C8H5F3O (isomer)
Names and Identifiers
Synonyms

4]triazole-3-carboxylicacid methyl ester

Inchi
InChI=1S/2C18H15P.CH2O.ClH.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;1H2;1H;/p-1
InChkey
HPWKFRMRYWEJBC-UHFFFAOYSA-M
Canonical Smiles
C=O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Rh]
Properties
Melting Point
224℃
Boiling Point
355.5 °C at 760 mmHg
Flash Point
133.153 °C
HS Code
28439090
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
HazardClass
6.1
PackingGroup
I; II; III
Specification

The 1-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester ,its cas register number is 57226-96-7. It also can be called as 4]triazole-3-carboxylic acid methyl ester and the Systematic name about this chemicals is methyl 1-phenyl-1H-1,2,4-triazole-3-carboxylate .

Following are the chemical properties about 1-Phenyl-1H-[1,2,4]triazole-3-carboxylic acid methyl ester :(1)#H bond acceptors: 5 ; (2)#H bond donors: 0 ; (3)#Freely Rotating Bonds: 3 ; (4)Polar Surface Area: 57.01 Å2 ; (5)Index of Refraction: 1.614; (6)Molar Refractivity: 55.651 cm3 ; (7)Molar Volume: 159.688 cm3 ; (8)Surface Tension: 48.686 dyne/cm; (9)Enthalpy of Vaporization: 60.978 kJ/mol

This chemicals can be described computed from structure:
(1)SMILES: COC(=O)c1ncn(n1)c2ccccc2
(2)InChI: InChI=1/C10H9N3O2/c1-15-10(14)9-11-7-13(12-9)8-5-3-2-4-6-8/h2-7H,1H3
(3)InChIKey: RZRJXKHAJZSLIP-UHFFFAOYAJ

Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:692.965g/mol
  • Molecular Formula:C8H5F3O
  • Compound Is Canonicalized:True
  • Exact Mass:692.067
  • Monoisotopic Mass:692.067
  • Complexity:204
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:42
  • 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:5
  • CACTVS Substructure Key Fingerprint: AAADcfB8IAMEAAAAABAAAAAAAAAAAAAAAAAwYMGDAAAAAAABVAAAGggAAAAACACAEAIwAIAAACCI ACBCgAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:86-571-87396431
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  • Fax:86-21-61294103
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