CAS 85199-06-0 (2,5-Dimethylphenyl)boronic acid (HCID 2734347)

Substructure search Find similar structures

Basic information

CAS: 85199-06-0
Standard SMILES: Cc1ccc(C)c(B(O)O)c1
InChIKey: OOMZKLJLVGQZGV-UHFFFAOYSA-N
Molecular formula: C8H11BO2
Average molar mass: 149.98 g/mol
Monoisotopic mass: 150.0852098

Names & identifiers

Preferred name: (2,5-Dimethylphenyl)boronic acid
IUPAC: (2,5-dimethylphenyl)boronic acid
English name: 2,5-Dimethylphenylboronic acid
Molecular formula: C8H11BO2
Molecular weight: 149.98

Names & synonyms

(2,5-dimethylphenyl)boronic AcidRefChem:394646677-065-22,5-Dimethylphenylboronic acid85199-06-02,5-Dimethylbenzeneboronic AcidMFCD01863525Boronic acid, B-(2,5-dimethylphenyl)-2,5-Dimethylphenylboronicacidp-Xylene-2-boronic AcidBoronic acid, (2,5-dimethylphenyl)-(2,5-Dimethylphenyl)Boranediol

Show more names

AKOS BRN-0066AKOS BRN-00862-Borono-p-xyleneCHEMBRDG-BB 4003297RARECHEM AH PB 0196RARECHEM AH PB 0089p-Xyleneboronic acid

B-(2,5-Dimethylphenyl)-Boronic Acid; 2,5-Xyleneboronic Acid; (2,5-Dimethylphenyl)-boronic Acid; (2,5-Dimethylphenyl)boronic Acid; p-Xyleneboronic Acid2,5-DIMETHYLBENZENEBORONICACID2,5-dimehylphenylboronic acidSCHEMBL5131362,5-Dimethylbenzenboronic acidorb29401242,5-dimethyl-phenylboronic acid2,5-dimethylphenyl boronic acid

Database identifiers

CAS: 85199-06-0
PubChem CID: 2734347
DTXSID: DTXSID80370238
EC Number: 677-065-2
Nikkaji: J1.762.499G

Properties

Computed structural properties

Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 127

Physicochemical properties

Melting point: 186 · 186-191 °C (lit.)
Boiling point: 305.1 · 305.1±52.0 °C(Predicted)
Density: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 8.7 · 8.70±0.58(Predicted)
form: Solid
color: White
BRN: 3241785 · 3241785
InChI: 1S/C8H11BO2/c1-6-3-4-7(2)8(5-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey: OOMZKLJLVGQZGV-UHFFFAOYSA-N
SMILES: Cc1ccc(C)c(c1)B(O)O
CAS DataBase Reference: 85199 · 85199-06-0(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.