Methyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
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Basic information
- CAS
524916-42-5- Standard SMILES
COC(=O)c1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1- InChIKey
MJOQXIXZHYEHQH-UHFFFAOYSA-N- Molecular formula
- C14H20BNO4
- Average molar mass
- 277.13 g/mol
Names & identifiers
- Preferred name
- Methyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- IUPAC
- methyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- English name
- 4-AMino-3-(4,4,5,5-tetraMethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid Methyl ester
- Molecular formula
- C14H20BNO4
- Molecular weight
- 277.12
Names & synonyms
524916-42-5methyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoateMFCD224938564-Amino-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid methyl ester2-Amino-5-(methoxycarbonyl)phenylboronic acid pinacol esterMethyl 4-amino-benzoaSCHEMBL5442364MJOQXIXZHYEHQH-UHFFFAOYSA-NBS-28756SY310844DB-184679CS-0174001
Show more names
4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxyboronalkane-2-yl)methyl benzoatemethyl 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate - [M86889]Benzoic acid, 4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-,methyl ester
P20788F694002Methyl 4-amino-benzoate-3-boronic acid pinacol estermethyl4-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate4-Amino-3-(4,4,5,5-tetramethyl-(1,3.2)dioxaborolan-2-yl)-benzoic acid methyl ester
Database identifiers
- CAS
524916-42-5- Nikkaji
- J2.368.491H
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 369
Physicochemical properties
- Melting point
- 189 · 189-191 °C
- Boiling point
- 432 · 432.0±35.0 °C(Predicted)
- Density
- 1.13 · 1.13±0.1 g/cm3(Predicted)
- pka
- 1.76 · 1.76±0.10(Predicted)
- InChI
- InChI=1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)10-8-9(12(17)18-5)6-7-11(10)16/h6-8H,16H2,1-5H3
- InChIKey
- MJOQXIXZHYEHQH-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(N)C(B2OC(C)(C)C(C)(C)O2)=C1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- 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-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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