2-Methyl-5-(morpholin-4-ylsulphonyl)benzeneboronic acid

HCID 44119554

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Basic information

CAS: 871329-74-7
Standard SMILES: Cc1ccc(S(=O)(=O)N2CCOCC2)cc1B(O)O
InChIKey: IGDNJOSXZREONA-UHFFFAOYSA-N
Molecular formula: C11H16BNO5S
Average molar mass: 285.13 g/mol
Monoisotopic mass: 285.08422401

Names & identifiers

Preferred name: 2-Methyl-5-(morpholin-4-ylsulphonyl)benzeneboronic acid
IUPAC: (2-methyl-5-morpholin-4-ylsulfonylphenyl)boronic acid
English name: 2-Methyl-5-(N-morpholinylsulfonyl)phenylboronic acid
Molecular formula: C11H16BNO5S
Molecular weight: 285.12

Names & synonyms

2-Methyl-5-(morpholin-4-ylsulphonyl)benzeneboronic acidRefChem:475676641-336-3871329-74-7(2-Methyl-5-(morpholinosulfonyl)phenyl)boronic acid2-Methyl-5-(N-morpholinylsulfonyl)phenylboronic acidMFCD07363761(2-methyl-5-morpholin-4-ylsulfonylphenyl)boronic acid[2-Methyl-5-(morpholine-4-sulfonyl)phenyl]boronic acid(2-Methyl-5-(morpholinosulfonyl)phenyl)boronicacidSCHEMBL3409012SCHEMBL29955875

Show more names

4-(3-Borono-4-methylbenzenesulfonyl)morpholine4-(3-Borono-4-methylbenzenesulphonyl)morpholine2-methyl-5-(morpholine-4-sulfonyl)phenylboronic acid2-Methyl-5-(morpholin-4-ylsulfonyl)benzeneboronic acid2-METHYL-5-(N-MORPHOLINYLSULPHONAMIDO)BENZENEBORONIC ACID2-Methyl-5-(morpholin-4-ylsulphonyl)benzeneboronicacid98%2-Methyl-5-(4-Morpholinylsulfonyl)benzeneboronic acid, 98%

DTXSID70657287IGDNJOSXZREONA-UHFFFAOYSA-NAKOS015842379AB30708BS-25856CS-0175775F76259(2-methyl-5-morpholinosulfonyl-phenyl)boronic acid

Database identifiers

CAS: 871329-74-7
PubChem CID: 44119554
DTXSID: DTXSID70657287
EC Number: 641-336-3

Properties

Computed structural properties

Topological polar surface area: 95.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 19
Formal charge: 0
Complexity: 390

Physicochemical properties

Melting point: 136 · 136-140
Boiling point: 522.3 · 522.3±60.0 °C(Predicted)
Density: 1.41 · 1.41±0.1 g/cm3(Predicted)
storage temp.: 2 · Sealed in dry,2-8°C
pka: 7.67 · 7.67±0.58(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 210 · P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501
Hazard Codes: Xi
Hazard Note: Harmful/Irritant/Keep Cold
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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.

Safety data

hs_code: 2934999090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Harmful/Irritant/Keep Cold
Hazard statements: H315-H319-H335
Precautionary statements: P210-P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501