Benzoic acid, 4-chloro-3-(2,5-dimethylpyrrol-1-yl)-
Basic information
- CAS
26165-62-8- Standard SMILES
Cc1ccc(C)n1-c1cc(C(=O)O)ccc1Cl- InChIKey
RDTROARYSPBJMT-UHFFFAOYSA-N- Molecular formula
- C13H12ClNO2
- Average molar mass
- 249.69 g/mol
- Monoisotopic mass
- 249.0556563
Names & identifiers
- Preferred name
- Benzoic acid, 4-chloro-3-(2,5-dimethylpyrrol-1-yl)-
- IUPAC
- 4-chloro-3-(2,5-dimethylpyrrol-1-yl)benzoic acid
- English name
- 4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
- Molecular formula
- C13H12ClNO2
- Molecular weight
- 249.69
Names & synonyms
26165-62-84-Chloro-3-(2,5-dimethylpyrrol-1-yl)benzoic acidBenzoic acid, 4-chloro-3-(2,5-dimethylpyrrol-1-yl)-DTXSID30180788RefChem:565980DTXCID701032794-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acidMFCD01762487Benzoic acid, 4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)-CBMicro_038635Benzoic acid,4-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)-Oprea1_766368
Show more names
UKRORGSYN-BB BBR-0217854-chloro-3-(2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid(SALTDATA: FREE)
CCG-3620STK199649AKOS000323791SB62974BS-35877BIM-0038605.P001DB-358017CS-0318241
Database identifiers
- CAS
26165-62-8- PubChem CID
- 213323
- DTXSID
DTXSID30180788- EC Number
- 801-096-4
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Boiling point
- 431 · 431.0±45.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- pka
- 3.48 · 3.48±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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, P317, 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Suppliers
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Related reactions
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Compound notes
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