3-Aminophenylboronic acid

HCID 92269CAS 30418-59-8

Substructure search Find similar structures

Basic information

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 properties

Topological polar surface area: 66.5 Å²
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)
FDA UNII: 44 U8ADR772 · 44U8ADR772
UNSPSC Code: 12352106 · 12352106
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36/37/39-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29310095 · 29310095
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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: 29310095
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.