CAS 149557-18-6 (3-Propoxyphenyl)boronic acid (HCID 3691230)

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Basic information

CAS: 149557-18-6
Standard SMILES: CCCOc1cccc(B(O)O)c1
InChIKey: SRSWMXFANVKOFH-UHFFFAOYSA-N
Molecular formula: C9H13BO3
Average molar mass: 180.01 g/mol
Monoisotopic mass: 180.0957744

Names & identifiers

Preferred name: (3-Propoxyphenyl)boronic acid
IUPAC: (3-propoxyphenyl)boronic acid
English name: 3-Propoxyphenylboronic acid
Molecular formula: C9H13BO3
Molecular weight: 180.01

Names & synonyms

(3-propoxyphenyl)boronic AcidRefChem:400520966-561-73-Propoxyphenylboronic acid149557-18-63-Propoxyphenylboronicacid3-propoxybenzeneboronic acidMFCD034271903-PROPYLOXYBENZENE BORONIC ACIDBoronic acid, B-(3-propoxyphenyl)-SCHEMBL79923-propoxy phenyl boronic acid

Show more names

AKOS BRN-10103-PropoxyphenyLm-Propoxyphenylboronic Acid3-Propoxyphenylboronic acid 98%B-(3-Propoxyphenyl)boronic acid3-Propoxyphenylboronic acid - [P5054]

DTXSID40395109SRSWMZFA55718AKOS004114154AB15057CS-W017239DS-13626SY031636

Database identifiers

CAS: 149557-18-6
PubChem CID: 3691230
DTXSID: DTXSID40395109
EC Number: 966-561-7

Properties

Computed structural properties

Topological polar surface area: 49.7 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 141

Physicochemical properties

Melting point: 99 · 99-106 °C(lit.)
Boiling point: 339.351 · 339.351±44.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.1 · 1.10
storage temp.: Inert atmosphere,Room Temperature
pka: 8.134 · 8.134±0.10(predicted)
Appearance: White to off-white Solid
CAS DataBase Reference: 149557 · 149557-18-6(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.