CAS 107099-99-0 2,5-Dimethoxyphenylboronic acid (HCID 2734342)

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Basic information

CAS: 107099-99-0
Standard SMILES: COc1ccc(OC)c(B(O)O)c1
InChIKey: QOZLFNQLIKOGDR-UHFFFAOYSA-N
Molecular formula: C8H11BO4
Average molar mass: 181.98 g/mol
Monoisotopic mass: 182.07503923

Overview

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Names & identifiers

Preferred name: 2,5-Dimethoxyphenylboronic acid
IUPAC: (2,5-dimethoxyphenyl)boronic acid
English name: 2,5-Dimethoxyphenylboronic acid
Molecular formula: C8H11BO4
Molecular weight: 181.98

Names & synonyms

2,5-Dimethoxyphenylboronic acidDTXSID80370233RefChem:1060098DTXCID20321269107099-99-0(2,5-dimethoxyphenyl)boronic Acid2,5-Dimethoxybenzeneboronic AcidMFCD01318181Boronic acid, (2,5-dimethoxyphenyl)-2,5-dimethoxyphenyl boronic acidAKOS004116319AB08674

Show more names

AKOS BRN-0036RARECHEM AH PB 0098CHEMBRDG-BB 32009712,5-Dimethoxyphenylboronic2,5-Dimethoxyphenylboronicaci2,5-Dimethoxyphenylboronic acid,97%B-(2,5-dimethoxyphenyl)-Boronicacid2,5-DIMETHOXYPHENYLBORONIC ACID,99+%

PS-9615D3522EN300-1262825Z336080040A2057FT-0610401SCHEMBL518510SCHEMBL29385414

Database identifiers

CAS: 107099-99-0
PubChem CID: 2734342
DTXSID: DTXSID80370233

Properties

Computed structural properties

Topological polar surface area: 58.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 153

Physicochemical properties

Melting point: 95 · 95-98 °C (lit.)
Boiling point: 374.5 · 374.5±52.0 °C(Predicted)
Density: 1.19 · 1.19±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 8.12 · 8.12±0.58(Predicted)
form: solid
color: White to Light yellow
BRN: 2969872 · 2969872
InChI: InChI=1S/C8H11BO4/c1-12-6-3-4-8(13-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey: QOZLFNQLIKOGDR-UHFFFAOYSA-N
SMILES: B(C1=CC(OC)=CC=C1OC)(O)O
CAS DataBase Reference: 107099 · 107099-99-0(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

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
hazard_note: Irritant/Keep Cold
safety_code: 37/39-26-36/37-36/37/39
hazard_class: IRRITANT
Storage Class: 11 - 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