Basic information
- CAS
31909-58-7- Standard SMILES
N#CCC(=O)c1ccco1- InChIKey
RZNSHBXVTAHWPP-UHFFFAOYSA-N- Molecular formula
- C7H5NO2
- Average molar mass
- 135.12 g/mol
- Monoisotopic mass
- 135.0320284
Names & identifiers
- Preferred name
- 2-Furoylacetonitrile
- IUPAC
- 3-(furan-2-yl)-3-oxopropanenitrile
- English name
- 2-FUROYLACETONITRILE
- Molecular formula
- C7H5NO2
- Molecular weight
- 135.12
Names & synonyms
2-Furoylacetonitrile31909-58-7DTXSID90185759RefChem:472794DTXCID80108250625-817-53-(furan-2-yl)-3-oxopropanenitrile3-(2-furyl)-3-oxopropanenitrile2-(2-furanoyl)acetonitrileMFCD00052210beta-oxo-2-Furanpropanenitrile2-cyanoacetylfuran
Show more names
BUTTPARK 82\12-56SALOR-INT L132853-1EA2-Furoylacetonitrile,99%2-Furoylacetonitrile,97%β-oxo-2-Furanpropanenitrile2-Furanpropanenitrile, β-oxo-3-Fur-2-yl-3-oxopropanenitrile
3-(Fur-2-yl)-3-oxopropanenitrile2-furanoylacetonitrile2-furoyl acetonitrile3-(2-furyl)-3-oxo-propanenitrile2-Furoylacetonitrile, 97%SCHEMBL135923beta-oxo-2-furanepropanenitrileorb3030064
Database identifiers
- CAS
31909-58-7- PubChem CID
- 141671
- DTXSID
DTXSID90185759- EC Number
- 625-817-5
- Nikkaji
- J1.275.201F
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 179
Physicochemical properties
- Melting point
- 81 · 81-85 °C (lit.)
- Boiling point
- 248.79 °C · 248.79°C (rough estimate)
- Density
- 1.3124 · 1.3124 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- -20 °C · Storage temp. -20°C
- form
- Powder
- pka
- 7.12 · 7.12±0.10(Predicted)
- color
- Beige to light brown
- BRN
- 111902 · 111902
- InChI
- 1S/C7H5NO2/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5H,3H2
- InChIKey
- RZNSHBXVTAHWPP-UHFFFAOYSA-N
- SMILES
- O=C(CC#N)c1ccco1
- CAS DataBase Reference
- 31909 · 31909-58-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29321900 · 29321900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (91.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (91.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (91.1%)；STOT SE 3 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29321900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
Usesβ-oxo-2-Furanpropanenitrile is used in the synthesis of compounds that display anti-Trypanosoma cruzi activity. This is primarily for combating Chagas disease.
Uses2-Furoylacetonitrile is used in the synthesis of compounds that display anti-Trypanosoma cruzi activity. This is primarily for combating Chagas disease.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers52 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [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]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
上海珂华生物科技有限公司021-60455363 18019463053 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海旭晗化学科技有限公司15921303235 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海伟括医药科技有限公司19272189127 13331882176
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
湖州清硫硅生物科技有限公司13626726938 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
嘉兴市浙嘉生物科技有限公司0573-85609002 · [email protected]
苏州卓欣雅科技有限公司18506228039 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖州澄博生物科技有限公司13626726938
杭州博洛科生物科技有限公司13757158499; 13757158499 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [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]
济南利恒生物科技有限公司0531-18763987518 18763987518 · [email protected]
上海智乾生物科技有限公司[email protected]
Aladdin Scientific[email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
ANHUI WITOP BIOTECH CO., LTD+8618071025641 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
苏州启航生物科技有限公司18662190603 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
Capot Chemical Co., Ltd+86 (0) 571 85 58 67 18
上海捷世凯生物科技有限公司021-57520305 13795461237 · [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]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
JACS-郑州杰克斯化工产品有限公司0371-86259281 13223061139 · [email protected]
Related reactions
15 records
Compound notes
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