(3-Acetamidophenyl)boronic acid

HCID 157274

Notes Reactions

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Basic information

CAS: 78887-39-5
Standard SMILES: CC(=O)Nc1cccc(B(O)O)c1
InChIKey: IBTSWKLSEOGJGJ-UHFFFAOYSA-N
Molecular formula: C8H10BNO3
Average molar mass: 178.98 g/mol
Monoisotopic mass: 179.07537358

Names & identifiers

Preferred name: (3-Acetamidophenyl)boronic acid
IUPAC: (3-acetamidophenyl)boronic acid
English name: 3-Acetamidophenylboronic acid
Molecular formula: C8H10BNO3
Molecular weight: 178.98

Names & synonyms

(3-acetamidophenyl)boronic acidRefChem:399786671-843-53-Acetamidophenylboronic acid78887-39-53-Acetylaminophenylboronic acid3-Acetamidobenzeneboronic acidMFCD00236013(3-acetylaminophenyl)boronic acid3-Acetamidophenylboronicacid3-(acetylamino)phenylboronic acidBoronic acid, (3-(acetylamino)phenyl)-

Show more names

3-AcetamidophenyLRARECHEM AH PB 0113TIMTEC-BB SBB0002033 - N-acetyl-boric acid3-Acetamidophenylboronicaci3-Acetaminophenylbornic acidM-ACETAMIDOPHENYLBORONIC ACID3-Acetaminophenylboronic acid

Boronic acid, [3-(acetylamino)phenyl]-DTXSID10746783-(acetylamino) phenylboronic acidCS-D0989AKOS006223915Boronic acid, B-[3-(acetylamino)phenyl]-Z1203161678(3-(acetylamino)phenyl)boronic acid

Database identifiers

CAS: 78887-39-5
PubChem CID: 157274
DTXSID: DTXSID1074678
EC Number: 671-843-5
Nikkaji: J895.051B

Properties

Computed structural properties

Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 186

Physicochemical properties

Melting point: 135 °C · 135 °C (lit.)
Density: 1.23 · 1.23±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 8.04 · 8.04±0.10(Predicted)
form: powder
color: Light orange to Yellow to Green
BRN: 3278316 · 3278316
InChI: 1S/C8H10BNO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5,12-13H,1H3,(H,10,11)
InChIKey: IBTSWKLSEOGJGJ-UHFFFAOYSA-N
SMILES: CC(=O)Nc1cccc(c1)B(O)O
CAS DataBase Reference: 78887 · 78887-39-5(CAS DataBase Reference)
EPA Substance Registry System: 3 · Boronic acid, B-[3-(acetylamino)phenyl]- (78887-39-5)
UNSPSC Code: 12352103 · 12352103
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-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 22 · 22-24/25-36-26-37
WGK Germany: 3 · 3
F: 3 · 3-10
HazardClass: IRRITANT
HS Code: 29310095 · 29310095
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 3-10
PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29310095
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 22-24/25-36-26-37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 2 items

Usessuzuki reaction

UsesReactant involved in: Suzuki-Miyaura coupling reactionsTrifluoromethylationReactant involved in the synthesis of a variety of inhibitors including:NR2B subtype of NMDA receptor antagonists for antidepressant activityBiphenylylmethylimidazole derivatives for use as 17,20-lyase inhibitors(Indolyl)-3,5-substituted benzene analogs with antimitotic and antitumor activitySubstituted pyrrolidines and tetrahydrofurans as AMPA receptor positive modulators