2-Ethylphenylboronic Acid (contains varying amounts of Anhydride)

HCID 4100862CAS 90002-36-1

Substructure search Find similar structures

Basic information

Standard SMILES: CCc1ccccc1B(O)O
InChIKey: QSSPYZOSTJDTTL-UHFFFAOYSA-N
Molecular formula: C8H11BO2
Average molar mass: 149.98 g/mol
Monoisotopic mass: 150.08520999

Names & identifiers

Preferred name: 2-Ethylphenylboronic Acid (contains varying amounts of Anhydride)
IUPAC: (2-ethylphenyl)boronic acid
English name: 2-Ethylphenylboronic acid
Molecular formula: C8H11BO2
Molecular weight: 149.98

Names & synonyms

2-Ethylphenylboronic acid (contains varying amounts of Anhydride)RefChem:472029677-274-92-Ethylphenylboronic acid90002-36-1(2-ethylphenyl)boronic acid2-Ethylbenzeneboronic AcidBORONIC ACID, (2-ETHYLPHENYL)-MFCD02093075O-ETHYLPHENYLBORONIC ACID2-Ethylphenyl boronic acid2-ethylbenzene boronic acid

Show more names

AKOS BRN-02412-ETHYLPHENYLBORONIC2-EthylphenylboronicAci2-Ethylbenzeneboronic acid, 98+%Boronic acid, B-(2-ethylphenyl)-2-Ethylphenylboronic acid - [E3120]

AKOS003237622SY018048E08182-Ethylphenylboronicacid2-ethylphenylboronic?acid2-ethyl benzene boronic acidSCHEMBL410387SCHEMBL4957021

Database identifiers

CAS: 90002-36-1
PubChem CID: 4100862
DTXSID: DTXSID60399321
EC Number: 677-274-9
Nikkaji: J1.474.153D

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 117

Physicochemical properties

Melting point: 102.5 · 102.5-107.5 °C(lit.)
Boiling point: 299.1 · 299.1±33.0 °C(Predicted)
Density: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 8.61 · 8.61±0.58(Predicted)
color: White to Almost white
BRN: 2963801 · 2963801
InChI: 1S/C8H11BO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey: QSSPYZOSTJDTTL-UHFFFAOYSA-N
SMILES: CCc1ccccc1B(O)O
CAS DataBase Reference: 90002 · 90002-36-1(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
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: 26 · 26-36-36/37-37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29319090 · 29319090
Storage Class: 13 · 13 - Non 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 5 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29319090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-36/37-37
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313