Basic information
- CAS
138500-86-4- Standard SMILES
CC1(C)OB(c2ccc(CC#N)cc2)OC1(C)C- InChIKey
URWMFRYGXSHPRV-UHFFFAOYSA-N- Molecular formula
- C14H18BNO2
- Average molar mass
- 243.11 g/mol
- Monoisotopic mass
- 243.14305922
Names & identifiers
- Preferred name
- 2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile
- IUPAC
- 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
- English name
- 4-(Cyanomethyl)benzeneboronic acid pinacol ester
- Molecular formula
- C14H18BNO2
- Molecular weight
- 243.11
Names & synonyms
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetonitrile2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrileRefChem:456329677-797-2138500-86-44-(Cyanomethyl)benzeneboronic acid pinacol ester2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile4-(CYANOMETHYL)PHENYLBORONIC ACID PINACOL ESTERMFCD02179459BENZENEACETONITRILE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-4-Cyanomethylphenylboronic acid, pinacol ester(4-(CYANOMETHYL)PHENYL)BORONIC ACID PINACOL ESTER
Show more names
4-(Cyanomethyl)phenylboronic acid p4-(Cyanomethyl)phenlyboronic acid pinacol ester(4-CYANOMETHYLPHENYL)BORONIC ACID, PINACOL ESTER4-(CyanoMethyl)phenylboronic acid pinacole ester4-(Cyanomethyl)phenylboronic acid pinacol cyclic ester4-(Cyanomethyl)benzeneboronic acid pinacol cyclic ester4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolyl)benzyl cyanide2-[(4-Cyanomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Properties
Computed structural properties
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 68 · 68-72°C
- Boiling point
- 369.3 · 369.3±25.0 °C(Predicted)
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- Appearance
- Off-white to light yellow Solid
- InChI
- 1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)12-7-5-11(6-8-12)9-10-16/h5-8H,9H2,1-4H3
- InChIKey
- URWMFRYGXSHPRV-UHFFFAOYSA-N
- SMILES
- CC(C(C)(C)O1)(C)OB1C2=CC=C(CC#N)C=C2
- CAS DataBase Reference
- 138500 · 138500-86-4(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 280 f · P280f
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (87.5%): Harmful if swallowed [Warning Acute toxicity, oral]
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 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (87.5%)
Safety data
- wgk
- WGK 3
- ridadr
- 3439
- hs_code
- 2931900090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H302
- Precautionary statements
- P280f
Chemistry & industry
Applications
Uses4-Cyanomethylphenylboronic acid, pinacol ester
Upstream & downstream products
Upstream raw materials
Suppliers92 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海腾准生物科技有限公司
Related reactions
9 records
Compound notes
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