CAS 480425-37-4 N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide (HCID 2774006)

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Basic information

CAS: 480425-37-4
Standard SMILES: CC1(C)OB(c2cccc(NC=O)c2)OC1(C)C
InChIKey: NYDQNRBQQQKVKY-UHFFFAOYSA-N
Molecular formula: C13H18BNO3
Average molar mass: 247.1 g/mol
Monoisotopic mass: 247.13797384

Names & identifiers

Preferred name: N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
IUPAC: N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
English name: N-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
Molecular formula: C13H18BNO3
Molecular weight: 247.1

Names & synonyms

480425-37-4N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamideN-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)formamide3-(Formylamino)phenylboronic acid pinacol esterMFCD037892653-FORMAMIDOPHENYLBORONIC ACID, PINACOL ESTER3-Formamidophenylboronic acid pinacol ester3-formylaminophenylboronic acid, pinacol estern-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-formamideSCHEMBL2027291DTXSID00378832NYDQNRBQQQKVKY-UHFFFAOYSA-N

Show more names

3-FORMYLAMINO-PHENYLBORONIC ACID, PINACOL ESTERN-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)Formamide, N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-Formamidophenylboronic acid pinacol ester, N-[3-(4,4,5,5,-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide

AKOS015960142AB16139AT16195BS-28545DB-051505CS-0174484N-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-formamideN-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl) -phenyl]-formamide

Properties

Computed structural properties

Topological polar surface area: 47.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 303

Physicochemical properties

Melting point: 96 · 96-100 °C (lit.)
Boiling point: 414.6 · 414.6±28.0 °C(Predicted)
Density: 1.09 · 1.09±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 15.1 · 15.10±0.70(Predicted)
InChI: 1S/C13H18BNO3/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11(8-10)15-9-16/h5-9H,1-4H3,(H,15,16)
InChIKey: NYDQNRBQQQKVKY-UHFFFAOYSA-N
SMILES: [H]C(=O)Nc1cccc(c1)B2OC(C)(C)C(C)(C)O2
CAS DataBase Reference: 480425 · 480425-37-4(CAS DataBase Reference)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
HS Code: 2931900090 · 2931900090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2931900090
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

Uses3-Formamidophenylboronic acid, pinacol ester

Suppliers26 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

Aladdin Scientific[email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

Related reactions

2 records

New reaction record

HRID 106649As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 453665As reactantuspto-grants-2013_07

Compound notes

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