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121-34-6 structure

Iupac Name:4-hydroxy-3-methoxybenzoic acid
CAS No.:121-34-6
EINECS(EC#): 611-680-9
Molecular Weight:168.14672
Molecular Formula:C17H13N2NAO4S (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
InChkey
WKOLLVMJNQIZCI-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=CC(=C1)C(=O)O)O
Properties
Density
1.417
Melting Point
209-213℃
Vapour
1.32E-05mmHg at 25°C
HS Code
29189090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S37/39
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  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
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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:168.14672g/mol
  • Molecular Formula:C17H13N2NAO4S
  • XLogP3-AA:1.4
  • Exact Mass:168.042259
  • Monoisotopic Mass:168.042259
  • Complexity:168
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8
  • 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
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Recommended Suppliers
  • Tel:86-311-85737996
  • Fax:86-311-85739175
  • Tel:+1-(414)-744 3993
  • Fax:+1-(414)-744 7111
  • Tel:+33-(1)-44 06 77 00
  • Fax:+33-(1)-44 06 76 99
  • Tel:+49-(4241)-9308-88
  • Fax:+49-(4241)-9308-89
  • Tel:+1-(856)-722 7037
  • Fax:+1-(856)-439 1977
  • Tel:+86-(0)-13957006014
  • Fax:+86-(570)-306-3388
  • Tel:+91-(22)-22016968, 22067521
  • Fax:+91-(22)-22059299, 22083184
  • Tel:+1-(609)-860 4000
  • Fax:+1-(609)-860-2250
  • Tel:+86-576-88508156
  • Fax:86-576-88508156
  • Tel:+33-(0)478982034
  • Fax:+33-(0)478981945
 
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