CAS 63139-21-9 Boronic acid, (4-ethylphenyl)- (HCID 2734352)

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Basic information

CAS: 63139-21-9
Standard SMILES: CCc1ccc(B(O)O)cc1
InChIKey: RZCPLOMUUCFPQA-UHFFFAOYSA-N
Molecular formula: C8H11BO2
Average molar mass: 149.98 g/mol
Monoisotopic mass: 150.08520999

Names & identifiers

Preferred name: Boronic acid, (4-ethylphenyl)-
IUPAC: (4-ethylphenyl)boronic acid
English name: 4-Ethylphenylboronic acid
Molecular formula: C8H11BO2
Molecular weight: 149.98

Names & synonyms

(4-ethylphenyl)boronic acidBoronic acid, (4-ethylphenyl)-RefChem:570125613-145-54-Ethylphenylboronic acid63139-21-94-Ethylbenzeneboronic Acid4-ethylphenyl boronic acidMFCD008593774-ethylbenzenboronic acid4-ethylbenzene boronic acidCHEMBL1952294

Show more names

n-C2H5AKOS BRN-0037RARECHEM AH PB 01974-Ethylphenylboronic4-ETHYLCYCLOHEXANAMINE4-Ethylphenylboronicaci4-Ethylpenylboronic acid-Ethylphenyl)boronic acidP-ETHYLPHENYLBORONIC ACID

DTXSID30370243AKOS000265226AB07463AC-22301SY007912AM200502794-ethyl-phenylboronic acid4-ethylphenyl-boronic acid

Database identifiers

CAS: 63139-21-9
PubChem CID: 2734352
DTXSID: DTXSID30370243
ChEMBL: CHEMBL1952294
EC Number: 613-145-5
Nikkaji: J1.796.668E

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: 109

Physicochemical properties

Melting point: 150 · 150-155 °C (lit.)
Boiling point: 285.1 · 285.1±33.0 °C(Predicted)
Density: 1.125 g/cm3 · 1.125 g/cm3 (20℃)
vapor pressure: 0 · 0-0Pa at 20-50℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 1.2 g/l · 1.2g/l
form: Crystalline Powder
pka: 8.87 · 8.87±0.10(Predicted)
color: White
BRN: 3030638 · 3030638
InChI: InChI=1S/C8H11BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey: RZCPLOMUUCFPQA-UHFFFAOYSA-N
SMILES: B(C1=CC=C(CC)C=C1)(O)O
LogP: 2.8 at · 2.8 at 25℃ and pH3.5
Surface tension: 50 mN/m · 50mN/m at 1g/L and 20℃
CAS DataBase Reference: 63139 · 63139-21-9(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (61.1%): 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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.