tert-Butyl 5-chloroisoindoline-2-carboxylate
Basic information
- CAS
871723-38-5- Standard SMILES
CC(C)(C)OC(=O)N1Cc2ccc(Cl)cc2C1- InChIKey
JJFMSBCYYHKSBX-UHFFFAOYSA-N- Molecular formula
- C13H16ClNO2
- Average molar mass
- 253.72 g/mol
- Monoisotopic mass
- 253.0869564
Names & identifiers
- Preferred name
- tert-Butyl 5-chloroisoindoline-2-carboxylate
- IUPAC
- tert-butyl 5-chloro-1,3-dihydroisoindole-2-carboxylate
- English name
- tert-butyl-5-chloroisoindoline-2-carboxylate
- Molecular formula
- C13H16ClNO2
- Molecular weight
- 253.72
Names & synonyms
tert-Butyl 5-chloroisoindoline-2-carboxylate871723-38-5MFCD166208452-Boc-5-chloroisoindolinetert-butyl 5-chloro-1,3-dihydroisoindole-2-carboxylate2H-Isoindole-2-carboxylic acid, 5-chloro-1,3-dihydro-, 1,1-dimethylethylesterSCHEMBL8223384DTXSID201169255AB6601AKOS027339515SB64251AS-44784
Show more names
tert-butyl-5-chloroisoindoline-2-carboxylate1H,3H-Naphtho[1,8-cd]pyran-1,3-dione,6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-5-yl)-
SY243679tert-Butyl5-chloroisoindoline-2-carboxylateCS-0128105F390015tert-Butyl 5-chloro-1,3-dihydro-2H-isoindole-2-carboxylate1,1-Dimethylethyl 5-chloro-1,3-dihydro-2H-isoindole-2-carboxylate
Database identifiers
- CAS
871723-38-5- PubChem CID
- 57985348
- DTXSID
DTXSID201169255
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 300
Physicochemical properties
- Boiling point
- 342.1 · 342.1±42.0 °C(Predicted)
- Density
- 1 · 1+-.0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- -1.69 · -1.69±0.20(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H317
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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