4-(1,3-Dihydro-2H-isoindol-2-yl)benzoic acid
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Basic information
- CAS
329715-35-7- Standard SMILES
O=C(O)c1ccc(N2Cc3ccccc3C2)cc1- InChIKey
YLWWJMYNWJSUNG-UHFFFAOYSA-N- Molecular formula
- C15H13NO2
- Average molar mass
- 239.27 g/mol
- Monoisotopic mass
- 239.09462866
Names & identifiers
- Preferred name
- 4-(1,3-Dihydro-2H-isoindol-2-yl)benzoic acid
- IUPAC
- 4-(1,3-dihydroisoindol-2-yl)benzoic acid
- English name
- 4-(1,3-DIHYDRO-ISOINDOL-2-YL)-BENZOIC ACID
- Molecular formula
- C15H13NO2
- Molecular weight
- 239.27
Names & synonyms
329715-35-74-(1,3-dihydro-2H-isoindol-2-yl)benzoic acidDTXSID30350045RefChem:286594DTXCID50301115970-210-34-(Isoindolin-2-yl)benzoic acid4-(1,3-Dihydro-isoindol-2-yl)-benzoic acid4-(1,3-dihydroisoindol-2-yl)benzoic acidMFCD007550224-isoindolin-2-ylbenzoic acidZINC33845
Show more names
TIMTEC-BB SBB007420CHEMBRDG-BB 5616316Benzoic acid, 4-(1,3-dihydro-2H-isoindol-2-yl)-4-(1,3-dihydro-2H-isoindol-2-yl)benzoic acid(SALTDATA: FREE)
CBMicro_026404Cambridge id 5616316Oprea1_2930854ISOINDOLIN2YLBENZOICACID4-(Isoindolin-2-yl)benzoicacid4(ISOINDOLIN2YL)BENZOICACIDSTK102604AKOS000300671
Database identifiers
- CAS
329715-35-7- PubChem CID
- 672190
- DTXSID
DTXSID30350045- EC Number
- 970-210-3
Properties
Computed structural propertiesFilling in
- XLogP
- 2.6
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 296
Physicochemical properties
- Boiling point
- 460.5 · 460.5±45.0 °C(Predicted)
- Density
- 1.284 · 1.284±0.06 g/cm3(Predicted)
- pka
- 4.85 · 4.85±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xi
- 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
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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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