3-Aminophenylboronic acid
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Basic information
- CAS
30418-59-8- Standard SMILES
Nc1cccc(B(O)O)c1- InChIKey
JMZFEHDNIAQMNB-UHFFFAOYSA-N- Molecular formula
- C6H8BNO2
- Average molar mass
- 136.95 g/mol
- Monoisotopic mass
- 137.0648089
Names & identifiers
- Preferred name
- 3-Aminophenylboronic acid
- IUPAC
- (3-aminophenyl)boronic acid
- English name
- 3-Aminobenzeneboronic acid
- Molecular formula
- C6H8BNO2
- Molecular weight
- 136.94
Names & synonyms
3-Aminophenylboronic acid30418-59-83-Aminobenzeneboronic acid(3-aminophenyl)boronic acidM-AMINOPHENYLBORONIC ACIDm-aminobenzeneboronic acid44U8ADR772meta-aminophenylboronic acidDTXSID10867227RefChem:497757DTXCID90815428250-189-0
Show more names
3-Aminophenylboric Acid3-BoronoanilineM-APBASKL739EOS-62214TIMTEC-BB SBB0041973-Aminophenylboronic3-aminophenylboronicaci
aminophenylboronic acidMFCD00007755BORONIC ACID, B-(3-AMINOPHENYL)-Boronic acid, (3-aminophenyl)-3-aminophenyl boronic acid3-amino phenyl boronic acidEINECS 250-189-0m-aminophenyl boronic acid
Database identifiers
- CAS
30418-59-8、66472-86-4- PubChem CID
- 92269
- DTXSID
DTXSID10867227- ChEMBL
CHEMBL20852- UNII
- 44U8ADR772
- EC Number
- 250-189-0
- Nikkaji
- J249.985A
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 66.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 225 °C · 225 °C
- Boiling point
- 376 · 376.0±44.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- form
- powder or crystals
- pka
- 1 · pK1: 4.46;pK2: 8.81 (25°C)
- color
- Off-white to light brown
- Water Solubility
- Soluble in water (partly miscible).
- InChI
- InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
- InChIKey
- JMZFEHDNIAQMNB-UHFFFAOYSA-N
- SMILES
- B(C1=CC=CC(N)=C1)(O)O
- CAS DataBase Reference
- 30418 · 30418-59-8(CAS DataBase Reference)
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 (97.8%): 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)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
Safety data
- wgk
- 3
- hs_code
- 2931900090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3-Aminobenzeneboronic acid is used as an organic chemical synthesis intermediate. It is a boronic acid with potential use for biochemical research.
Uses3-Aminobenzeneboronic acid is a boronic acid with potential use for biochemical research,it ie also used for suzuki reaction.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
206 records
Compound notes
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