Basic information
- CAS
252663-47-1- Standard SMILES
O=C(NCc1ccccc1)c1ccc(B(O)O)cc1- InChIKey
AAUCAVUVHBOOPF-UHFFFAOYSA-N- Molecular formula
- C14H14BNO3
- Average molar mass
- 255.08 g/mol
- Monoisotopic mass
- 255.10667371
Names & identifiers
- Preferred name
- 4-(Benzylcarbamoyl)benzeneboronic acid
- IUPAC
- [4-(benzylcarbamoyl)phenyl]boronic acid
- English name
- 4-(N-Benzylaminocarbonyl)phenylboronic acid
- Molecular formula
- C14H14BNO3
- Molecular weight
- 255.08
Names & synonyms
4-(BENZYLCARBAMOYL)BENZENEBORONIC ACIDRefChem:515183813-656-5252663-47-14-(N-Benzylaminocarbonyl)phenylboronic acid(4-(Benzylcarbamoyl)phenyl)boronic acid4-(benzylcarbamoyl)phenylboronic acid[4-(benzylcarbamoyl)phenyl]boronic AcidMFCD034119534-(N-Benzylaminocarbonyl)benzeneboronic acidCHEMBL3770604AB14323
Show more names
DK6984-(Benzylcarbamoyl)benzeneboronicacid98%4-(N-Benzylaminocarbonyl)phenylboronicaci4-(N-benzylformylamino)phenylboronic acid4-(Benzylcarbamoyl)benzeneboronic acid 98%4-(BenzylcarbaMoyl)benzeneboronic acid, 98%4-[(BENZYLAMINO)CARBONYL]PHENYLBORONIC ACID
(4-(Benzylcarbamoyl)phenyl)boronic acid;4-(N-Benzylaminocarbonyl)phenylboronic acidN-BENZYL 4-BORONOBENZAMIDE(4-(Benzylcarbamoyl)phenyl)boronicacidSCHEMBL387445DTXSID50378302AAUCAVUVHBOOPF-UHFFFAOYSA-NBDBM50150583AKOS015839372
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 69.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 284
Physicochemical properties
- Melting point
- 212 · 212-218
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- pka
- 8.12 · 8.12±0.16(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22-36
- Safety Statements
- 26 · 26
- Hazard Note
- Harmful/Irritant/Keep Cold
- HS Code
- 2931900090 · 2931900090
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 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 (50%)
Safety data
- hs_code
- 2931900090
- risk_code
- 22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Harmful/Irritant/Keep Cold
- safety_code
- 26
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers55 total
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Junwee Chemical co., Ltd.+86-571-85808636 +86-13958122542 · [email protected]
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
长沙麓兴生物科技有限公司0731-88827538 15574813303 · [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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
Related reactions
4 records
Compound notes
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