Basic information
- CAS
555-68-0- Standard SMILES
O=C(O)C=Cc1cccc([N+](=O)[O-])c1- InChIKey
WWXMVRYHLZMQIG-UHFFFAOYSA-N- Molecular formula
- C9H7NO4
- Average molar mass
- 193.16 g/mol
- Monoisotopic mass
- 193.0375077
Names & identifiers
- Preferred name
- 2-Propenoic acid, 3-(3-nitrophenyl)-
- IUPAC
- 3-(3-nitrophenyl)prop-2-enoic acid
- English name
- 3-Nitrocinnamic acid
- Molecular formula
- C9H7NO4
- Molecular weight
- 193.16
Names & synonyms
2-Propenoic acid, 3-(3-nitrophenyl)-DTXSID8060298RefChem:266342DTXCID30419043-(3-nitrophenyl)prop-2-enoic acidSCHEMBL448381SCHEMBL32905563-(3-Nitrophenyl)-acrylic acid3-(3-nitrophenyl)propenoic acid3-(3-nitro-phenyl)-acrylic acidbeta-(3-nitrophenyl)propenoic acidAKOS017269286
Show more names
(E)-3-(3-nitrophenyl)acrylic acidAKOS B0040903-Nitrociamic acid3-Nitrocinmic acidRARECHEM BK HC P253m-nitro-cinnamicaciM-NITROCINNAMIC ACID3-NITROCINNAMIC ACID3'-NITROCINNAMIC ACIDOTAVA-BB BB7020401717
trans-3-(3-Nitrophenyl)acrylic acid; m-Nitrocinnamic acid
Database identifiers
- CAS
555-68-0- PubChem CID
- 68390
- DTXSID
DTXSID8060298
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 200 · 200-202 °C(lit.)
- Boiling point
- 329.36 °C · 329.36°C (rough estimate)
- Density
- 1.4058 · 1.4058 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 1 · pK1:4.12 (25°C)
- color
- Light green
- Merck
- 14 · 14,6595
- BRN
- 1872713 · 1872713
- CAS DataBase Reference
- 555 · 555-68-0(CAS DataBase Reference)
- FDA UNII
- 5 WU65J930 · Z5WU65J930
- NIST Chemistry Reference
- -3 · trans-3-Nitrocinnamic acid(555-68-0)
- EPA Substance Registry System
- 2 · 2-Propenoic acid, 3-(3-nitrophenyl)- (555-68-0)
- Symbol(GHS)
- 7 · GHS07
Safety & regulation
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GE0352000
- hs_code
- 29163900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 22-24/25
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280g-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2-Propenoic acid, 3-(3-nitrophenyl)-: INACTIVE
Applications
Uses3-Nitrocinnamic acid is used in organic synthesis and is an intermediate for the diagnostic drug calcium iodoprate.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海莉凯化工技术有限公司
Related reactions
42 records
Compound notes
Loading…