Basic information
- CAS
220616-39-7- Standard SMILES
N#CCc1cccc(B(O)O)c1- InChIKey
JFMYJQMAPRBDFF-UHFFFAOYSA-N- Molecular formula
- C8H8BNO2
- Average molar mass
- 160.97 g/mol
- Monoisotopic mass
- 161.0648089
Names & identifiers
- Preferred name
- 3-Cyanomethylphenylboronic acid
- IUPAC
- [3-(cyanomethyl)phenyl]boronic acid
- English name
- 3-Cyanomethylphenylboronic acid
- Molecular formula
- C8H8BNO2
- Molecular weight
- 160.97
Names & synonyms
220616-39-73-Cyanomethylphenylboronic acid(3-(Cyanomethyl)phenyl)boronic acid3-(cyanomethyl)phenylboronic acid[3-(cyanomethyl)phenyl]boronic Acid3-(Cyanomethyl)benzeneboronic acidMFCD03788026CHEMBL4087433(3-Cyanomethylphenyl)boronic acidBoronic acid, [3-(cyanomethyl)phenyl]-Boronic acid, [3-(cyanSCHEMBL473915
Show more names
(3-Boronophenyl)acetonitrile3-Cyanomethylphenylboronicaci3-CYANOMETHYLPHENYLBOROBIC ACID(3-Cyanomethylphenyl)boronic acid ,96%Boronic acid,B-[3-(cyanomethyl)phenyl]-3-(Cyanomethyl)benzeneboronic acid, 96%,[3-(cyanomethyl)phenyl]boronic acid(SALTDATA: FREE)
DTXSID00378392JFMYJQMAPRBDFF-UHFFFAOYSA-N(3-(Cyanomethyl)phenyl)boronicacid(3-cyanomethyl-phenyl)-boronic acidBDBM50266940XH0316AKOS006228828AB15906
Database identifiers
- CAS
220616-39-7- PubChem CID
- 2773344
- DTXSID
DTXSID00378392- ChEMBL
CHEMBL4087433
Properties
Computed structural properties
- Topological polar surface area
- 64.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 187
Physicochemical properties
- Melting point
- 85 · 85-88°C
- Boiling point
- 393 · 393.0±44.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- form
- solid
- pka
- 8.08 · 8.08±0.10(Predicted)
- color
- Tan
- CAS DataBase Reference
- 220616 · 220616-39-7(CAS DataBase Reference)
- 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 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3439 · 3439
- Hazard Note
- Irritant
- 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.
Safety data
- ridadr
- 3439
- hs_code
- 2931900090
- risk_code
- 20/21/22-36/37/38
- 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
Suppliers51 total
上海康恩博医药科技有限公司17510465506 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
郑州德元凯化工有限公司17837139533 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
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]
上海尺水药物研究有限公司[email protected] 13564957716 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
湖南氩氡医药科技有限公司13764359345 · [email protected]
湖州清硫硅生物科技有限公司13626726938 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
北京华威锐科化工科技有限公司89508211 18501085097 · [email protected]
天水屹垚化学有限公司0938-0938-8493022 15379872136 · [email protected]
广州市金华大化学试剂有限公司020-84383047 · [email protected]
上海特伯化学科技有限公司021-58170097 · [email protected]
湖州澄博生物科技有限公司13626726938
西安峥鎏生物科技有限公司15594552852 · [email protected]
杭州博洛科生物科技有限公司13757158499; 13757158499 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
河南威梯希化工科技有限公司0371-63284658 18135795563 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Shanghai Scochem Technology Co., Ltd+86-021-33758897 +86-13701882790 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
Coresyn Pharmatech Co., Ltd.+86-571-86626709 +86-18157142896 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
上海盛袖生物科技有限公司13761144602 · [email protected]
Related reactions
13 records
Compound notes
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