Tetrahydrophthalamic acid
Basic information
- CAS
2028-12-8- Standard SMILES
NC(=O)C1CC=CCC1C(=O)O- InChIKey
AZDKWAUSBOZMHG-UHFFFAOYSA-N- Molecular formula
- C8H11NO3
- Average molar mass
- 169.18 g/mol
- Monoisotopic mass
- 169.07389321
Names & identifiers
- Preferred name
- Tetrahydrophthalamic acid
- IUPAC
- 6-carbamoylcyclohex-3-ene-1-carboxylic acid
- English name
- 1,2,3,6-tetrahydrophthalamic acid
- Molecular formula
- C8H11NO3
- Molecular weight
- 169.18
Names & synonyms
2028-12-83-Cyclohexene-1-carboxylic acid, 6-(aminocarbonyl)-RefChem:188696Tetrahydrophthalamic acid6-carbamoylcyclohex-3-ene-1-carboxylic acid1,2,3,6-tetrahydrophthalamic acid6-(Aminocarbonyl)-3-cyclohexene-1-carboxylic AcidNS00014306DTXSID90942400THPAMSCHEMBL7546291NSC191910
Show more names
AT47793NSC 191910NSC-191910EN300-7794590
Database identifiers
- CAS
2028-12-8- PubChem CID
- 99725
- DTXSID
DTXSID90942400- EC Number
- 865-421-1
- Nikkaji
- J23.534B
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Physicochemical properties
- Melting point
- 147 · 147-149 °C
- Boiling point
- 438.2 · 438.2±45.0 °C(Predicted)
- Density
- 1.297 · 1.297±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly, Heated), Methanol (Slightly)
- form
- Solid
- pka
- 4.32 · 4.32±0.40(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationCommission Regulation No 844/2012
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Uses & manufacturing
Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)
Applications
Uses6-(Aminocarbonyl)-3-cyclohexene-1-carboxylic Acid is a useful building block for organic synthesis.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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