Basic information
- CAS
850568-16-0- Standard SMILES
N#CCCNC(=O)c1ccc(B(O)O)cc1- InChIKey
QIZJQVHZGULPAE-UHFFFAOYSA-N- Molecular formula
- C10H11BN2O3
- Average molar mass
- 218.02 g/mol
- Monoisotopic mass
- 218.08627261
Names & identifiers
- Preferred name
- 4-(2-Cyanoethylaminocarbonyl)benzeneboronic acid
- IUPAC
- [4-(2-cyanoethylcarbamoyl)phenyl]boronic acid
- English name
- 4-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID
- Molecular formula
- C10H11BN2O3
- Molecular weight
- 218.02
Names & synonyms
4-(2-Cyanoethylaminocarbonyl)benzeneboronic acidRefChem:512392685-588-2850568-16-04-(2-CYANOETHYLAMINOCARBONYL)PHENYLBORONIC ACID(4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONIC ACID[4-(2-cyanoethylcarbamoyl)phenyl]boronic AcidMFCD04115669{4-[(2-cyanoethyl)carbamoyl]phenyl}boronic acidSCHEMBL1642670DTXSID40393701AKOS015836381
Show more names
4-(2-Cyanoethylcarbamoyl)benzeneboronic acid, 96%4-(2-Cyanoethylaminocarbonyl)benzeneboronic acid 96%4-(2-Cyanoethylaminocarbonyl)benzeneboronic acid ,96%Boronic acid, B-[4-[[(2-cyanoethyl)amino]carbonyl]phenyl]-
AB20360BS-24295DB-005310CS-0174551H11858F696310(4-((2-CYANOETHYL)CARBAMOYL)PHENYL)BORONICACID
Database identifiers
- CAS
850568-16-0- PubChem CID
- 3564498
- DTXSID
DTXSID40393701- EC Number
- 685-588-2
Properties
Computed structural properties
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Melting point
- 166 · 166-170°C
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 8.08 · 8.08±0.16(Predicted)
- CAS DataBase Reference
- 850568 · 850568-16-0
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301-H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3439 · 3439
- Hazard Note
- Irritant
- HS Code
- 2931900090 · 2931900090
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- ridadr
- 3439
- hs_code
- 2931900090
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS06
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H301-H315-H319-H335
- Precautionary statements
- P261-P280a-P301+P310a-P305+P351+P338-P405-P501a
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers25 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
安徽合诺生物科技有限公司18455579438
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
聊城莱博特生物医药科技有限公司0635-893290 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
上海特伯化学科技有限公司021-58170097 · [email protected]
上海尊理加生命科技有限公司021-34045219 13062664914 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
河南阿尔法化工有限公司0371-55055611 18137792234 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
上海祺弘医药科技有限公司13482681346 18117455885 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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