Phenylboronic acid 1,3-propanediol ester

HCID 642685

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Basic information

CAS: 4406-77-3
Standard SMILES: c1ccc(B2OCCCO2)cc1
InChIKey: QLWMDSAMEIJLQB-UHFFFAOYSA-N
Molecular formula: C9H11BO2
Average molar mass: 162 g/mol
Monoisotopic mass: 162.08520999

Names & identifiers

Preferred name: Phenylboronic acid 1,3-propanediol ester
IUPAC: 2-phenyl-1,3,2-dioxaborinane
English name: 2-PHENYL-1,3,2-DIOXABORINANE
Molecular formula: C9H11BO2
Molecular weight: 161.99

Names & synonyms

Phenylboronic acid 1,3-propanediol esterRefChem:861717624-999-32-phenyl-1,3,2-dioxaborinane4406-77-31,3,2-dioxaborinane, 2-phenyl-MFCD00075228BS-16842D71701Phenylboronic acid 1,3-propanediol ester, 99%Phenyl boronic acid glycol esterSCHEMBL1136933

Show more names

3-propanediol esterPhenylboronic acid 1Perampanel Impurity 172-Phenyl-2-bora-1,3-dioxane2-Phenyldihydro-4H-1,3,2-dioxaborin2-Phenyl-1,3-dioxa-2-boracyclohexane2-Phenyl-5,6-dihydro-4H-1,3,2-dioxaborin

SCHEMBL3317989SCHEMBL3318740DTXSID60349048AKOS015840410AB02862SY016743CS-0156584F690015

Database identifiers

CAS: 4406-77-3
PubChem CID: 642685
DTXSID: DTXSID60349048
EC Number: 624-999-3
Nikkaji: J139.907A

Properties

Computed structural properties

Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 128

Physicochemical properties

Boiling point: 106 °C2 · 106 °C2 mm Hg(lit.)
Density: 1.077 g/mL · 1.077 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.528(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: solid
InChI: 1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2
InChIKey: QLWMDSAMEIJLQB-UHFFFAOYSA-N
SMILES: C1COB(OC1)c2ccccc2
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 2931900090 · 2931900090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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