Basic information
- CAS
188665-74-9- Standard SMILES
CC1(C)OB(c2cccc(C(N)=O)c2)OC1(C)C- InChIKey
BPKIPHYWHVOWMS-UHFFFAOYSA-N- Molecular formula
- C13H18BNO3
- Average molar mass
- 247.1 g/mol
- Monoisotopic mass
- 247.13797384
Names & identifiers
- Preferred name
- 3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
- IUPAC
- 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
- English name
- 3-AMINOCARBONYLPHENYLBORONIC ACID, PINACOL ESTER
- Molecular formula
- C13H18BNO3
- Molecular weight
- 247.1
Names & synonyms
3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamideRefChem:496226675-001-8188665-74-93-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide3-aminocarbonylphenylboronic acid, pinacol ester3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzamideMFCD05663886BENZAMIDE, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-SCHEMBL856084SCHEMBL29718568DTXSID60375241
Show more names
2-dioxaborolan-2-yl)-benzaMide3-aminoformylbenzeneboronic acidolester3-Carbamoylphenylboronic Acid Pinacol Ester3-Carbamoylbenzeneboronic acid pinacol ester3-CarbaMoylphenylboronic acid pinacol ester, 97%3-Carbamoylphenylboronic acid pinacol ester, 97%,
BPKIPHYWHVOWMS-UHFFFAOYSA-NAKOS015910479AB22028BS-22006SY025302DB-044680CS-0153890EN300-1706461
Database identifiers
- CAS
188665-74-9- PubChem CID
- 2760587
- DTXSID
DTXSID60375241- EC Number
- 675-001-8
Properties
Computed structural properties
- Topological polar surface area
- 61.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 327
Physicochemical properties
- Melting point
- 192 · 192-194°C
- Boiling point
- 384.6 · 384.6±25.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 16 · 16.00±0.50(Predicted)
- form
- solid
- Appearance
- White to off-white Powder
- InChI
- 1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-7-5-6-9(8-10)11(15)16/h5-8H,1-4H3,(H2,15,16)
- InChIKey
- BPKIPHYWHVOWMS-UHFFFAOYSA-N
- SMILES
- B2(OC(C(O2)(C)C)(C)C)c1cc(ccc1)C(=O)N
- CAS DataBase Reference
- 188665 · 188665-74-9(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · 3
- HS Code
- 2931900090 · 2931900090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- wgk
- 3
- hs_code
- 2931900090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers48 total
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Related reactions
3 records
Compound notes
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