Basic information
- CAS
20797-48-2- Standard SMILES
O=C(O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
QBDALTIMHOITIU-DUXPYHPUSA-N- Molecular formula
- C9H6ClNO4
- Average molar mass
- 227.6 g/mol
Names & identifiers
- Preferred name
- 4-Chloro-3-nitrocinnamic Acid
- IUPAC
- (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
- English name
- 4-Chloro-3-nitrocinnamic acid
- Molecular formula
- C9H6ClNO4
- Molecular weight
- 227.6
Names & synonyms
4-Chloro-3-nitrocinnamic acid20797-48-2RefChem:521376672-278-7(e)-3-(4-chloro-3-nitrophenyl)acrylic acid199679-38-43-(4-chloro-3-nitrophenyl)prop-2-enoic acid3-(4-Chloro-3-nitrophenyl)acrylic acidMFCD00063311(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid(2E)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acidtrans-4-Chloro-3-nitrocinnamic acid
Show more names
TIMTEC-BB SBB003306RARECHEM BK HW 02283-Nitro-4-chlorocinnamic acid4-Chloro-3-nitrocinnamicAcid>4-Chloro-3-nitrocinnamic acid 97%trans-4-Chloro-3-nitrociamic acid4-Chloro-3-nitrocinnamic Alcohol(E)-4-Chloro-3-nitrocinnamic acidtert-4-Chloro-3-nitrocinnamic acid
2-Propenoic acid, 3-(4-chloro-3-nitrophenyl)-CK2238(e)-3-(4-chloro-3-nitrophenyl)acrylicacidEN300-832980Z2311573955SCHEMBL832790QBDALTIMHOITIU-DUXPYHPUSA-2-Propenoic acid, 3-(4-chloro-3-nitrophenyl)-, (2E)-
Database identifiers
- CAS
20797-48-2- PubChem CID
- 688108
- EC Number
- 672-278-7
- Nikkaji
- J236.003I、J254.938G
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 286
Physicochemical properties
- Melting point
- 188 · 188-190 °C(lit.)
- Boiling point
- 408.6 · 408.6±35.0 °C(Predicted)
- Density
- 1.4751 · 1.4751 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.03 · 4.03±0.10(Predicted)
- form
- powder to crystal
- color
- Light yellow to Brown
- InChI
- InChI=1S/C9H6ClNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,(H,12,13)
- InChIKey
- QBDALTIMHOITIU-DUXPYHPUSA-N
- SMILES
- C(O)(=O)C=CC1=CC=C(Cl)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 20797 · 20797-48-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
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)
Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Usestrans-4-Chloro-3-nitrocinnamic acid may be used in chemical synthesis.
Upstream & downstream products
Upstream raw materials
Suppliers92 total
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]
Related reactions
4 records
Compound notes
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