Basic information
- CAS
313701-95-0- Standard SMILES
Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1- InChIKey
DKSYSLOSBLCHEL-UHFFFAOYSA-N- Molecular formula
- C14H15NO2
- Average molar mass
- 229.27 g/mol
- Monoisotopic mass
- 229.11027872
Names & identifiers
- Preferred name
- 4-(2,5-Dimethyl-Pyrrol-1-Ylmethyl)-Benzoic Acid
- IUPAC
- 4-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acid
- English name
- 4-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acid
- Molecular formula
- C14H15NO2
- Molecular weight
- 229.27
Names & synonyms
4-(2,5-Dimethyl-pyrrol-1-ylmethyl)-benzoic acidRefChem:510783108-506-44-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]benzoic acid313701-95-04-[(2,5-dimethylpyrrol-1-yl)methyl]benzoic acidMLS000071163SMR0000366834-[(2,5-dimethylpyrrolyl)methyl]benzoic acid4-((2,5-dimethyl-1H-pyrrol-1-yl)methyl)benzoic acidCBMicro_048002Cambridge id 5957378
Show more names
AKOS BB-3640TIMTEC-BB SBB011594Benzoic acid, 4-[(2,5-dimethyl-1H-pyrrol-1-yl)methyl]-
Oprea1_303837CHEMBL408994cid_659752SCHEMBL13856724BDBM40590DTXSID701223252HMS1610K01HMS2448H09
Database identifiers
- CAS
313701-95-0- PubChem CID
- 659752
- DTXSID
DTXSID701223252- ChEMBL
CHEMBL408994- EC Number
- 108-506-4
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 261
Physicochemical properties
- 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]
P264, P270, P301+P317, P330, 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
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers2 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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