3-(Cyclopentyloxy)-4-methoxybenzeneboronic acid

HCID 4197993

Notes Reactions

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Basic information

CAS: 159613-21-5
Standard SMILES: COc1ccc(B(O)O)cc1OC1CCCC1
InChIKey: PTXMXVNPZGJCAA-UHFFFAOYSA-N
Molecular formula: C12H17BO4
Average molar mass: 236.07 g/mol
Monoisotopic mass: 236.12198942

Names & identifiers

Preferred name: 3-(Cyclopentyloxy)-4-methoxybenzeneboronic acid
IUPAC: (3-cyclopentyloxy-4-methoxyphenyl)boronic acid
English name: 3-Cyclopentyloxy-4-methoxybenzeneboronic acid
Molecular formula: C12H17BO4
Molecular weight: 236.07

Names & synonyms

3-(Cyclopentyloxy)-4-methoxybenzeneboronic acidRefChem:494766810-870-0159613-21-5(3-(Cyclopentyloxy)-4-methoxyphenyl)boronic acid3-(Cyclopentyloxy)-4-methoxyphenylboronic acid(3-cyclopentyloxy-4-methoxyphenyl)boronic acid[3-(Cyclopentyloxy)-4-methoxyphenyl]boronic acidMFCD04039013Boronic acid, B-[3-(cyclopentyloxy)-4-methoxyphenyl]-[3-(cyclopentoxy)-4-methoxy-phenyl]boronic acidAKOS BRN-0166

Show more names

3-Cyclopentyloxy-4-methoxybenzeneboronic acid

3-Cyclopentyloxy-4-methoxyphenylboronic acidSCHEMBL2889886DTXSID10400719PTXMXVNPZGJCAA-UHFFFAOYSA-NAKOS004116176AB17252BS-21606DB-064293

Database identifiers

CAS: 159613-21-5
PubChem CID: 4197993
DTXSID: DTXSID10400719
EC Number: 810-870-0
Nikkaji: J1.989.198D

Properties

Computed structural properties

Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 231

Physicochemical properties

Boiling point: 404.9 · 404.9±55.0 °C(Predicted)
Density: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 8.34 · 8.34±0.28(Predicted)
color: Off white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
Hazard Codes: Xi
Risk Statements: 36 · 36
Safety Statements: 26 · 26
Hazard Note: Irritant
HS Code: 2931900090 · 2931900090

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2931900090
risk_code: 36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501