4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
Basic information
- CAS
81282-82-8- Standard SMILES
Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1- InChIKey
LXNGKWBJIIXNBD-UHFFFAOYSA-N- Molecular formula
- C12H12N2O2
- Average molar mass
- 216.24 g/mol
- Monoisotopic mass
- 216.08987763
Names & identifiers
- Preferred name
- 4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid
- IUPAC
- 4-(3,5-dimethylpyrazol-1-yl)benzoic acid
- English name
- 4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid
- Molecular formula
- C12H12N2O2
- Molecular weight
- 216.24
Names & synonyms
4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid81282-82-8DTXSID40351200RefChem:287502DTXCID90302267630-116-24-(3,5-dimethylpyrazol-1-yl)benzoic acid4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acidMFCD03011525F1930-00204-(3,5-dimethylpyrazolyl)benzoic acidEnamine_004968
Show more names
AKOS BBS-00000230TIMTEC-BB SBB004438IFLAB-BB F1930-0020CHEMBRDG-BB 4400389OTAVA-BB BB71109507921-(4-Carboxyphenyl)-3,5-dimethyl-1H-pyrazoleBenzoic acid, 4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid(SALTDATA: FREE)
MLS000553500CHEMBL1880889LXNGKWBJIIXNBD-UHFFFAOYSA-NHMS1408B18HMS2581E06SMSSF-0044347ALBB-005226SBB004438
Database identifiers
- CAS
81282-82-8- PubChem CID
- 693206
- DTXSID
DTXSID40351200- ChEMBL
CHEMBL1880889- EC Number
- 630-116-2
- Nikkaji
- J3.062.095J
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 262
Physicochemical properties
- Melting point
- 163 °C · 163 °C
- Boiling point
- 381.8 · 381.8±30.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 3.83 · 3.83±0.10(Predicted)
- color
- White
- CAS DataBase Reference
- 81282 · 81282-82-8(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312+P330-P501
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
- HS Code
- 2916399090 · 2916399090
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)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2916399090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312+P330-P501
Related reactions
8 records
Compound notes
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