methyl 1H-indazole-6-carboxylate
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Basic information
- CAS
170487-40-8- Standard SMILES
COC(=O)c1ccc2cn[nH]c2c1- InChIKey
TUSICEWIXLMXEY-UHFFFAOYSA-N- Molecular formula
- C9H8N2O2
- Average molar mass
- 176.17 g/mol
- Monoisotopic mass
- 176.0585775
Names & identifiers
- Preferred name
- methyl 1H-indazole-6-carboxylate
- IUPAC
- methyl 1H-indazole-6-carboxylate
- English name
- Methyl 1H-indazole-6-carboxylate
- Molecular formula
- C9H8N2O2
- Molecular weight
- 176.17
Names & synonyms
methyl 1h-indazole-6-carboxylate170487-40-8DTXSID20301622RefChem:812814DTXCID70252756681-410-21H-Indazole-6-carboxylic acid methyl esterMethyl indazole-6-carboxylateMFCD073716126-(1H)Indazole carboxylic acid methyl esterIndazole-6-carboxylic acid methyl esterMLS002920644
Show more names
1H-indazole-6-carboxylateMethyl indazole-6-carboxy...Methyl 1H-indazol-6-carboxylate1H-Indazole-6-carboxylic acid methyl131H-Indazole-6-carboxylic acid methyl ester
1H-Indazole-6-carboxylic acid, methyl esterNSC1449922H-Indazole-6-carboxylic acid methyl estermethyl indazole-6carboxylateSCHEMBL347171methyl1h-indazole-6-carboxylateSCHEMBL21730148SCHEMBL29643878
Database identifiers
- CAS
170487-40-8- PubChem CID
- 286535
- DTXSID
DTXSID20301622- EC Number
- 681-410-2
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 142 · 142-144℃
- Boiling point
- 345.2 · 345.2±15.0 °C(Predicted)
- Density
- 1.324 · 1.324±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- pka
- 12.43 · 12.43±0.40(Predicted)
- color
- White to Light yellow to Light orange
- Water Solubility
- Soluble in water.
- InChI
- InChI=1S/C9H8N2O2/c1-13-9(12)6-2-3-7-5-10-11-8(7)4-6/h2-5H,1H3,(H,10,11)
- InChIKey
- TUSICEWIXLMXEY-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=CC(C(OC)=O)=C2)C=N1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesMethyl 1H-indazole-6-carboxylateis used in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
35 records
Compound notes
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