5-Methoxy-2-formylphenylboronic acid

HCID 2734366

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Basic information

CAS: 40138-18-9
Standard SMILES: COc1ccc(C=O)c(B(O)O)c1
InChIKey: YISYHZMNRATPRA-UHFFFAOYSA-N
Molecular formula: C8H9BO4
Average molar mass: 179.97 g/mol
Monoisotopic mass: 180.05938917

Names & identifiers

Preferred name: 5-Methoxy-2-formylphenylboronic acid
IUPAC: (2-formyl-5-methoxyphenyl)boronic acid
English name: 5-Methoxy-2-formylphenylboronic acid
Molecular formula: C8H9BO4
Molecular weight: 179.97

Names & synonyms

40138-18-95-Methoxy-2-formylphenylboronic acidDTXSID60370256RefChem:303739DTXCID503212922-Formyl-5-methoxyphenylboronic acid(2-formyl-5-methoxyphenyl)boronic acid5-Methoxy-2-formylphenylboronicacidMFCD030013352-Formyl-5-methoxybenzeneboronic acidAKOS004116321AB12798

Show more names

AKOS BRN-01075-Methoxy-2-formyL2-Formyl-5-Methoxyphenylboroni5-METHOXY-2-FORMYLPHENYLBORONIC ACID 96%5-Methoxy-2-formylphenylboronic acid,98%Boronic acid, B-(2-formyl-5-methoxyphenyl)-

PS-9548SY232831CS-0113149N12142EN300-73634095-METHOXY-2-FORMYLBENZENEBORONIC ACIDB-(2-Formyl-5-methoxyphenyl)boronic Acid; 2-Formyl-5-methoxyphenylboronic Acid; 5-Methoxy-2-formylphenylboronic Acid(2-formyl-5-methoxy-phenyl)boronic Acid

Database identifiers

CAS: 40138-18-9
PubChem CID: 2734366
DTXSID: DTXSID60370256
Nikkaji: J3.127.539C

Properties

Computed structural properties

Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 155 · 155-160 °C
Boiling point: 418 · 418.0±55.0 °C(Predicted)
Density: 1.25 · 1.25±0.1 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 7.75 · 7.75±0.53(Predicted)
color: White to Off-White
InChI: 1S/C8H9BO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5,11-12H,1H3
InChIKey: YISYHZMNRATPRA-UHFFFAOYSA-N
SMILES: O=C([H])C1=CC=C(OC)C=C1B(O)O
CAS DataBase Reference: 40138 · 40138-18-9(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT, KEEP COLD
HS Code: 29310099 · 29310099
Storage Class: 11 · 11 - Combustible Solids