3-(2-Cyanoethylaminocarbonyl)benzeneboronic acid

HCID 3690598CAS 762262-11-3
Substructure searchFind similar structures

Basic information

Standard SMILES
N#CCCNC(=O)c1cccc(B(O)O)c1
InChIKey
RIXOLHWXBQWQFL-UHFFFAOYSA-N
Molecular formula
C10H11BN2O3
Average molar mass
218.02 g/mol
Monoisotopic mass
218.08627261

Names & identifiers

Preferred name
3-(2-Cyanoethylaminocarbonyl)benzeneboronic acid
IUPAC
[3-(2-cyanoethylcarbamoyl)phenyl]boronic acid
English name
3-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID
Molecular formula
C10H11BN2O3
Molecular weight
218.02

Names & synonyms

3-(2-Cyanoethylaminocarbonyl)benzeneboronic acidRefChem:490954800-536-2762262-11-33-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID(3-((2-Cyanoethyl)carbamoyl)phenyl)boronic acid[3-(2-cyanoethylcarbamoyl)phenyl]boronic AcidMFCD04115697{3-[(2-cyanoethyl)carbamoyl]phenyl}boronic acid3-(2-cyanoethylcarbamoyl)phenylboronic acid3-[(2-cyanoethyl)carbamoyl]phenylboronic acidSCHEMBL1490822
Show more names
3-(2-Cyanoethylcarbamoyl)benzeneboronic acid, 95%3-(2-Cyanoethylaminocarbonyl)benzeneboronic acid 95%3-(2-Cyanoethylaminocarbonyl)benzeneboronic acid ,95%Boronic acid, B-[3-[[(2-cyanoethyl)amino]carbonyl]phenyl]-
DTXSID70395096RIXOLHWXBQWQFL-UHFFFAOYSA-NAKOS015836380AB20428BS-24499SY2796663-(2-cyanoethyl-carbamoyl)phenylboronic acidCS-0174184

Database identifiers

CAS
762262-11-3
PubChem CID
3690598
DTXSID
DTXSID70395096
EC Number
800-536-2

Properties

Computed structural properties

Topological polar surface area
93.4 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
16

Physicochemical properties

Melting point
226 · 226-236°C
Density
1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.
2 · 2-8°C
form
solid
pka
7.82 · 7.82±0.10(Predicted)
color
Off White

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

hs_code
2931900090
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS06
hazard_code
Xi
hazard_note
Irritant

Chemistry & industry

Upstream & downstream products

Suppliers41 total

陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

3 records
New reaction record

Linked notes

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