4-(2-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
Basic information
- CAS
132690-91-6- Standard SMILES
CC(C)(C)OC(=O)NCCc1ccc(C(=O)O)cc1- InChIKey
IIHASBWHDACFGZ-UHFFFAOYSA-N- Molecular formula
- C14H19NO4
- Average molar mass
- 265.3 g/mol
Names & identifiers
- Preferred name
- 4-(2-{[(Tert-butoxy)carbonyl]amino}ethyl)benzoic acid
- IUPAC
- 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
- English name
- 4-(2-BOC-AMINOETHYL)BENZOIC ACID
- Molecular formula
- C14H19NO4
- Molecular weight
- 265.3
Names & synonyms
132690-91-64-(2-{[(tert-butoxy)carbonyl]amino}ethyl)benzoic acid4-(2-(((tert-butoxy)carbonyl)amino)ethyl)benzoic acidRefChem:510958808-806-14-(2-((tert-Butoxycarbonyl)amino)ethyl)benzoic acidMFCD073715164-(2-tert-Butoxycarbonylaminoethyl)benzoic acid4-[2-(tert-Butoxycarbonylamino)ethyl]benzoic acid4-(2-Boc-aminoethyl)benzoicacid4-{2-[(tert-butoxycarbonyl)amino]ethyl}benzoic acidBenzoic acid, 4-[2-[[(1,1-dimethylethoxy)carbonyl]amino]ethyl]-
Show more names
4-(2-BOC-AMINOETHYL)BENZOIC ACID4-(2-Boc-aminoethyl)benzoic acid
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid4-(2-(tert-butoxycarbonylamino)ethyl)benzoic acid4-(2-{[(tert-Butoxy)carbonyl]amino}ethyl)-benzoic acid4-[2-(Boc-amino)ethyl]benzoic AcidSCHEMBL379892N-Boc-4-aminoethylbenzoic Acidorb3175970IIHASBWHDACFGZ-UHFFFAOYSA-N
Database identifiers
- CAS
132690-91-6- PubChem CID
- 16640905
- EC Number
- 808-806-1
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 75.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 314
Physicochemical properties
- Boiling point
- 440.5 · 440.5±38.0 °C(Predicted)
- Density
- 1.155 · 1.155±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.31 · 4.31±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-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.
GHS classification
GHS Classification
Warning
H317 (97.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (97.4%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
18 records
Compound notes
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