Basic information
- CAS
148355-75-3- Standard SMILES
CS(=O)(=O)Nc1cccc(B(O)O)c1- InChIKey
XUIQQIRLFMCWLN-UHFFFAOYSA-N- Molecular formula
- C7H10BNO4S
- Average molar mass
- 215.04 g/mol
- Monoisotopic mass
- 215.0423592
Names & identifiers
- Preferred name
- 3-Methylsulfonylaminophenylboronic acid
- IUPAC
- [3-(methanesulfonamido)phenyl]boronic acid
- English name
- 3-(METHYLSULFONYLAMINO)PHENYLBORONIC ACID
- Molecular formula
- C7H10BNO4S
- Molecular weight
- 215.03
Names & synonyms
3-Methylsulfonylaminophenylboronic acidRefChem:504359813-766-3148355-75-33-(Methylsulfonylamino)phenylboronic acid3-(Methylsulfonamido)phenylboronic acid[3-(methanesulfonamido)phenyl]boronic acid3-Methanesulfonylaminophenylboronic acid(3-methanesulfonamidophenyl)boronic AcidMFCD02179478(3-(methylsulfonamido)phenyl)boronic acidBoronic acid, B-[3-[(methylsulfonyl)amino]phenyl]-
Show more names
AKOS BRN-05833-(Mesylamino)phenylboronic acid3-(Methylsulfonylamino)phenylboronic aciN-3-METHANESULFONAMIDEPHENYLBORONIC ACID3-N-(METHANESULFONAMIDE)PHENYLBORONIC ACID3-(METHYLSULFONYL)AMINOBENZENEBORONIC ACID
3-(Methylsulphonylamino)benzeneboronic acid3-methanesulfonamidophenylboronic acidBoronic acid, [3-[(methylsulfonyl)amino]phenyl]-SCHEMBL173028DTXSID00378534XUIQQIRLFMCWLN-UHFFFAOYSA-NSTR09907(3-methanesulfonamidophenyl)boronic A
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 95 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 90 · 90-96°C
- Boiling point
- 433.7 · 433.7±55.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- 7.76 · 7.76±0.10(Predicted)
- form
- solid
- color
- Beige
- InChI
- 1S/C7H10BNO4S/c1-14(12,13)9-7-4-2-3-6(5-7)8(10)11/h2-5,9-11H,1H3
- InChIKey
- XUIQQIRLFMCWLN-UHFFFAOYSA-N
- SMILES
- CS(=O)(=O)Nc1cccc(c1)B(O)O
- CAS DataBase Reference
- 148355 · 148355-75-3(CAS DataBase Reference)
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- wgk
- WGK 3
- hs_code
- 29163990
- risk_code
- 36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant/Keep Cold
- safety_code
- 26-36/37/39-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H319
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- Precautionary statements
- P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Chemistry & industry
Applications
UsesBenzeneboronic acid mediates the ortho specific alpha hydroxyalkylation of phenols by aldehydes. The chemical itself can be used as a template for Diels-Alder reaction by forming linkage with a hydroxy diene and a hydroxy dieneophile.
Suppliers73 total
上海康恩博医药科技有限公司17510465506 · [email protected]
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]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
Syntechem Co.,Ltd[email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Related reactions
57 records
Compound notes
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