Basic information
- CAS
227598-41-6- Standard SMILES
O=C(O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1- InChIKey
NIHMCLGGARGAHJ-UHFFFAOYSA-N- Molecular formula
- C16H11NO4
- Average molar mass
- 281.26 g/mol
- Monoisotopic mass
- 281.06880783
Names & identifiers
- Preferred name
- 4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
- IUPAC
- 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid
- English name
- 4-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YLMETHYL)-BENZOIC ACID
- Molecular formula
- C16H11NO4
- Molecular weight
- 281.26
Names & synonyms
227598-41-64-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid4-((1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl)benzoic acidRefChem:508765829-574-84-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid4-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acidMFCD005534514-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylic acid4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoic acidBenzoic acid, 4-[(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)methyl]-4-phthalimidomethyl-benzoic acid
Show more names
Oprea1_074284CBDivE_006501SCHEMBL9169274-Phthalimidomethylbenzoic acidCHEMBL405956SCHEMBL31753078NIHMCLGGARGAHJ-UHFFFAOYSA-NDTXSID201382673
Database identifiers
- CAS
227598-41-6- PubChem CID
- 747553
- DTXSID
DTXSID201382673- ChEMBL
CHEMBL405956- EC Number
- 829-574-8
- Nikkaji
- J3.277.426A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 74.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 429
Physicochemical properties
- Boiling point
- 503.8 · 503.8±43.0 °C(Predicted)
- Density
- 1.454 · 1.454±0.06 g/cm3(Predicted)
- pka
- 4.2 · 4.20±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H335-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H335-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers3 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
Related reactions
5 records
Compound notes
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