CAS 1104637-36-6 2-Cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione (HCID 44138342)

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Basic information

CAS: 1104637-36-6
Standard SMILES: CN1CC(=O)OB(C2CC2)OC(=O)C1
InChIKey: LLXFTRDFBQZFSN-UHFFFAOYSA-N
Molecular formula: C8H12BNO4
Average molar mass: 197 g/mol
Monoisotopic mass: 197.08593826

Names & identifiers

Preferred name: 2-Cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC: 2-cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
English name: Cyclopropylboronic acid methyliminodiacetic acid anhydride
Molecular formula: C8H12BNO4
Molecular weight: 197

Names & synonyms

1104637-36-62-Cyclopropyl-6-methyl-1,3,6,2-dioxazaborocane-4,8-dioneDTXSID90657623RefChem:260026DTXCID50608373959-478-2Cyclopropylboronic acid MIDA esterMFCD11215247Cyclopropylboronic acid methyliminodiacetic acid anhydrideAKOS016004295AC-33871AS-55780

Show more names

boronic acid MIDA esterMethyliminodiacetic acid anhydrideCyclopropylboronic acid MIDA ester 97%Cyclopropylboronic acid methyliminodiacetic acid ester[N-[(Carboxy)methyl]-N-methylglycinato]cyclopropylboron(T-4)-[N-[(Carboxy-κO)methyl]-N-methylglycinato(2-)-κN,κO]cyclopropylboron8-Cyclopropyl-4-methyl-2,6-dioxohexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

1313614-52-6SCHEMBL22766212Cyclopropylboronic acid MIDA ester, 97%SY279658Cyclopropylboronic acid methyliminodiacetateEN300-251086N12127F227215

Database identifiers

CAS

Properties

Computed structural properties

Topological polar surface area: 55.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 246

Physicochemical properties

Melting point: 183 · 183-193 °C
storage temp.: 2 · 2-8°C
form: powder
Appearance: Light brown to yellow Solid
InChI: 1S/C8H12BNO4/c1-10-4-7(11)13-9(6-2-3-6)14-8(12)5-10/h6H,2-5H2,1H3
InChIKey: LLXFTRDFBQZFSN-UHFFFAOYSA-N
SMILES: CN1CC(=O)OB(OC(=O)C1)C2CC2
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids

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.