Basic information
- CAS
52130-32-2- Standard SMILES
N#Cc1ccc(-c2ccc(C=O)o2)cc1- InChIKey
VWGLKBAOUBWFNS-UHFFFAOYSA-N- Molecular formula
- C12H7NO2
- Average molar mass
- 197.19 g/mol
- Monoisotopic mass
- 197.04767847
Names & identifiers
- Preferred name
- 4-(5-Formylfuran-2-yl)benzonitrile
- IUPAC
- 4-(5-formylfuran-2-yl)benzonitrile
- English name
- 4-(5-FORMYL-FURAN-2-YL)-BENZONITRILE
- Molecular formula
- C12H7NO2
- Molecular weight
- 197.19
Names & synonyms
4-(5-formylfuran-2-yl)benzonitrile52130-32-2DTXSID40408127RefChem:288322DTXCID203589794-(5-Formyl-furan-2-yl)-benzonitrile4-(5-formyl-2-furyl)benzonitrileBenzonitrile, 4-(5-formyl-2-furanyl)-MFCD040848254-(5-Formyl-2-furanyl)benzonitrileAKOS BAR-0562SCHEMBL4392533
Show more names
VWGLKBAOUBWFNS-UHFFFAOYSA-NBBL030212STL3791194-(5-formyl-furan-2-yl)benzonitrileAKOS0001136914-(5-formyl-2-furyl)benzenecarbonitrileSY076019VS-09680
Database identifiers
- CAS
52130-32-2- PubChem CID
- 5080141
- DTXSID
DTXSID40408127- Nikkaji
- J1.627.337F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 54 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Melting point
- 166 · 166-169 °C
- Boiling point
- 399.1 · 399.1±37.0 °C(Predicted)
- Density
- 1.26 · 1.26±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C, · -20°C, sealed storage, away from moisture
- Appearance
- Light yellow to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
- Risk Statements
- 36 · 36
- Safety Statements
- 26 · 26
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
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers8 total
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
台州南峰药物研究所[email protected] 13127117265 · [email protected]
济宁横渠生物技术有限公司18118824509 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Hebei Fengmu Trading Co., Ltd.+86-15632192160 · [email protected]
陕西缔都医药化工有限公司+86-29-87569266 +86-17392581500 · [email protected]
南京世洲生物科技有限公司17301488900 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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