Basic information
- CAS
312531-87-6- Standard SMILES
Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1- InChIKey
ORMOJZFLVSEQOR-UHFFFAOYSA-N- Molecular formula
- C13H14N2O2
- Average molar mass
- 230.26 g/mol
- Monoisotopic mass
- 230.10552769
Names & identifiers
- Preferred name
- 4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
- IUPAC
- 4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
- English name
- 4-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid
- Molecular formula
- C13H14N2O2
- Molecular weight
- 230.26
Names & synonyms
312531-87-64-[(3,5-Dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid4-((3,5-dimethyl-1h-pyrazol-1-yl)methyl)benzoic acidDTXSID30346807RefChem:286352DTXCID20297879842-666-24-(3,5-Dimethyl-pyrazol-1-ylmethyl)-benzoic acid4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoic acidMFCD018215974-[(3,5-dimethylpyrazolyl)methyl]benzoic acidMLS000067374
Show more names
AKOS BB1097AKOS B003335AKOS PAO-0077VITAS-BB TBB001153IFLAB-BB F2169-0873ART-CHEM-BB B003335CHEMBRDG-BB 4400242TIMTEC-BB SBB009221UKRORGSYN-BB BBV-032713
Enamine_001357Oprea1_181160CHEMBL1549054SCHEMBL16823991ORMOJZFLVSEQOR-UHFFFAOYSA-NHMS1397N15HMS2499D15MMA53187
Database identifiers
- CAS
312531-87-6- PubChem CID
- 615212
- DTXSID
DTXSID30346807- ChEMBL
CHEMBL1549054- EC Number
- 842-666-2
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 275
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers5 total
上海林栎生物科技有限公司13761635123 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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