Basic information
- CAS
882679-40-5- Standard SMILES
COC(=O)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1- InChIKey
HAPIXNBOBZHNCA-UHFFFAOYSA-N- Molecular formula
- C15H21BO4
- Average molar mass
- 276.14 g/mol
- Monoisotopic mass
- 276.1532893
Names & identifiers
- Preferred name
- 5-Methoxycarbonyl-2-methylphenylboronic acid pinacol ester
- IUPAC
- methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- English name
- Methyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
- Molecular formula
- C15H21BO4
- Molecular weight
- 276.14
Names & synonyms
5-Methoxycarbonyl-2-methylphenylboronic acid pinacol esterRefChem:536725690-925-1882679-40-5METHYL 4-METHYL-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOATEMFCD115205305-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol esterMethyl 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl) benzoateSCHEMBL960031DTXSID90682238HAPIXNBOBZHNCA-UHFFFAOYSA-NAKOS015891571
Show more names
Methyl4-methyl-3-(4,4,5,5-tetramethyl-Methyl 4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan2-Methyl-5-(methoxycarbonyl)phenylboronic acid pinacol esterMethyl4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl2-Methyl-5-(methoxycarbonyl)benzeneboronic acid pinacol ester5-(Methoxycarbonyl)-2-methylphenylboronic acid pinacol ester, 95%,(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(5-methoxycarbonyl-2-methylphenyl)borinic acidBenzoic acid, 4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-, methyl ester
Properties
Computed structural properties
- Topological polar surface area
- 44.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 364
Physicochemical properties
- Boiling point
- 383.1 · 383.1±35.0 °C(Predicted)
- Density
- 1.07 · 1.07±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- form
- solid
- Appearance
- White to off-white Solid
- InChI
- 1S/C15H21BO4/c1-10-7-8-11(13(17)18-6)9-12(10)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
- InChIKey
- HAPIXNBOBZHNCA-UHFFFAOYSA-N
- SMILES
- CC(O1)(C)C(C)(C)OB1C2=C(C)C=CC(C(OC)=O)=C2
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- WGK Germany
- 3 · WGK 3
- HS Code
- 2931900090 · 2931900090
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (66.7%): 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, P317, 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 3 reports by companies from 3 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (66.7%)
Safety data
- wgk
- WGK 3
- hs_code
- 2931900090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers63 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
常州稀亚生物科技有限公司13775267187
Related reactions
28 records
Compound notes
Loading…