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Home> Hot Product Listed S   > SCHEMBL11703454
120-47-8 structure

SCHEMBL11703454

Iupac Name:ethyl 4-hydroxybenzoate
CAS No.:120-47-8
Molecular Weight:166.17400
Molecular Formula:C8H11N3O3 (isomer)
Names and Identifiers
Synonyms

5-(2-methylcyclopropyl)-1,3,4-thiadiazol-2-amine

Inchi
InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
InChkey
NUVBSKCKDOMJSU-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=CC=C(C=C1)O
Properties
Melting Point
114-117°C(lit.)
Vapour
0.000759mmHg at 25°C
Refractive Index
1.538
HS Code
2918290000
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26-S36-S24/25
Transport
UN 1993 3/PG 3
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 100_1000 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Clariant Produkte (Deutschland) GmbH 2013
Dr. Knoell Consult - OR - E9 2014
SCAS Europe S.A./N.V. 2013
more >
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

Computational chemical data
  • Molecular Weight:166.17400g/mol
  • Molecular Formula:C8H11N3O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:166.063
  • Monoisotopic Mass:166.063
  • Complexity:148
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyDoAABgCI AiDSCAACAAAkIAAIiAEGCMgIJjKCNRqCcQAkwBEIuYeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
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  • Fax:+86-0592-5567629
  • Tel:86-371-86658258
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  • Tel:86-27-13667132959
  • Fax:86-27-13667132919
  • Tel:86-571-87396430
  • Fax:86-571-87396431
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  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-571-86960370
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