4-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

HCID 16086086CAS 515131-35-8

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIKey: SUZCHODXFJYVKA-UHFFFAOYSA-N
Molecular formula: C14H19BO4
Average molar mass: 262.11 g/mol
Monoisotopic mass: 262.13763949

Names & identifiers

Preferred name: 4-Methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
IUPAC: 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
English name: 3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
Molecular formula: C13H16BFO4
Molecular weight: 266.08

Names & synonyms

4-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidRefChem:525233841-720-2515131-35-84-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acidMFCD09261433Benzoic acid, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-Carboxy-2-methylphenylboronic Acid Pinacol Ester3-BORONO-4-METHYLBENZOIC ACID PINACOL ESTERSCHEMBL3970415-CARBOXY-2-METHYLPHENYLBORONIC ACID, PINACOL ESTER

Show more names

4-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid4-Methyl-3-((4,4,5,5-tetramethyl)-1,3,2-dioxaboralan-2-yl)-benzoicacid4-Methyl-3-((4,4,5,5-tetramethyl)-1,3,2-dioxaboralan-2-yl)-benzoic acid 95+%

DTXSID20582075SUZCHODXFJYVKA-UHFFFAOYSA-NSBB1025104-Methyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoicacidAKOS015842276CS-W006046NCGC00662661-01DS-10595

Database identifiers

CAS: 515131-35-8
PubChem CID: 16086086
DTXSID: DTXSID20582075
EC Number: 841-720-2

Properties

Computed structural properties

Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 350

Physicochemical properties

Melting point: 237 · 237-238°
storage temp.: 2 · Inert atmosphere,2-8°C
form: solid
color: Off-white
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 260 · P260-P280-P301+P312
HazardClass: IRRITANT
HS Code: 2931900090 · 2931900090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.