CAS 351422-73-6 (3-Carbamoylphenyl)boronic acid (HCID 2737814)

Names & identifiers

Preferred name: (3-Carbamoylphenyl)boronic acid
IUPAC: (3-carbamoylphenyl)boronic acid
English name: 3-Aminocarbonylphenylboronic acid
Molecular formula: C7H8BNO3
Molecular weight: 164.95

Names & synonyms

(3-carbamoylphenyl)boronic Acid3-carbamoylphenylboronic acidRefChem:400040626-786-03-Aminocarbonylphenylboronic acid351422-73-63-carbamoylbenzeneboronic acidbenzamide-3-boronic acidMFCD034119483-Aminocarbonyphenylboronic acid3-(aminocarbonyl)phenylboronic acidBoronic acid, [3-(aminocarbonyl)phenyl]-

Show more names

3-AminocarbonyL(3-carbamoylphenyl)boronicaci3-(Aminocarbonyl)Phenylboronic3-CARBOXAMIDEPHENYLBORONIC ACID3-AMINOCARBONYLPENYLBORONIC ACIDN-(3-BROMOPHENYL)-2-(2,4,6-TRIC-

SCHEMBL5136(3-carbamoylphenyl)boronicAcid3-carbamoylphenyl boronic acid3-carbamoyl-phenyl boronic acidSCHEMBL300471813-Aminocarbonyiphenylboronic acid(3-carbamoyl phenyl)boronic acidDTXSID90372263

Database identifiers

CAS: 351422-73-6
PubChem CID: 2737814
DTXSID: DTXSID90372263
EC Number: 626-786-0
Nikkaji: J2.584.586B

Properties

Computed structural properties

Topological polar surface area: 83.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 221 · 221-226 °C
Boiling point: 408.1 · 408.1±47.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
pka: 7.84 · 7.84±0.10(Predicted)
form: Solid
color: White to off-white
InChI: 1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey: WDGWHKRJEBENCE-UHFFFAOYSA-N
SMILES: NC(=O)c1cccc(c1)B(O)O
CAS DataBase Reference: 351422 · 351422-73-6(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07,GHS06
Signal word: Warning
Hazard statements: 301 · H301-H335-H315-H319-H302
Precautionary statements: 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22-36/37/38-20/21/22
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: IRRITANT
HS Code: 29310095 · 29310095
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (92.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (17.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (17.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (15.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 51 reports by companies.；There are 7 notifications provided by 50 of 51 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (92.2%)；Skin Irrit. 2 (17.6%)；Eye Irrit. 2A (17.6%)；STOT SE 3 (15.7%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29310095
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07,GHS06
hazard_code: Xi,Xn
hazard_note: Corrosive
safety_code: 26-36-24/25
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H301-H335-H315-H319-H302
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P261-P280a-P301+P310a-P305+P351+P338-P405-P501a-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications · 3 items

UsesReactant involved in the synthesis of a variety of inhibitors including:Orally active phosphodiesterase 10A inhibitorsPyrimidine derivatives as TpI2 kinase inhibitorsPeptidomimetic inhibitors of STAT3 proteinReactant involved in:Oxidative cross-coupling with mercaptoacetylenesTrifluoromethylation via a Collidine trifluoromethylating agentSuzuki cross-coupling reactions

UsesReactant involved in the synthesis of a variety of inhibitors including:• ;Orally active phosphodiesterase 10A inhibitors1• ;Pyrimidine derivatives as TpI2 kinase inhibitors2• ;Peptidomimetic inhibitors of STAT3 protein3Reactant involved in:• ;Oxidative cross-coupling with mercaptoacetylenes4• ;Trifluoromethylation via a Collidine trifluoromethylating agent5• ;Suzuki cross-coupling reactions6

Usessuzuki reaction