Basic information
- CAS
124525-55-9- Standard SMILES
CC/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)O- InChIKey
QMUHBYNLXQHZNR-RMKNXTFCSA-N- Molecular formula
- C11H11NO4
- Average molar mass
- 221.21 g/mol
- Monoisotopic mass
- 221.06880783
Names & identifiers
- Preferred name
- Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-
- IUPAC
- (2E)-2-[(3-nitrophenyl)methylidene]butanoic acid
- English name
- ALPHA-ETHYL-3-NITROCINNAMIC ACID
- Molecular formula
- C11H11NO4
- Molecular weight
- 221.21
Names & synonyms
124525-55-9Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)-Butanoic acid, 2-((3-nitrophenyl)methylene)-, (E)-RefChem:330684(E)-2-(3-Nitrobenzylidene)butanoic acidalpha-Ethyl-3-nitrocinnamic acid(2E)-2-[(3-nitrophenyl)methylidene]butanoic acid5253-02-1Butanoic acid, 2-[(3-nitrophenyl)methylene]-, (E)- (9CI)Butanoic acid, 2-[(3-nitrophenyl)methylene]-SCHEMBL3063302QMUHBYNLXQHZNR-RMKNXTFCSA-N
Show more names
à-ethyl-3-nitrocinnamic acidα-Ethyl-3-nitrocinnamic acidALPHA-ETHYL-M-NITROCINNAMIC ACIDɑ-Ethyl-3-nitrocinnamic acid, 99%^a-Ethyl-3-nitrocinnamic acid, 99%(Cis)-α-Ethyl-M-Nitrocinnamic Acidα-Ethyl-3-nitrocinnamic acid, CAS 124525-55-9
DTXSID501370906.alpha.-Ethyl-3-nitrocinnamic acidSTR04998MFCD00134948NSC163918AKOS027320106Cinnamic acid, .alpha.-ethyl-m-nitro-NSC-163918
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 138 · 138-142°C
- Boiling point
- 381.3 · 381.3±25.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- pka
- 4.51 · 4.51±0.10(Predicted)
- BRN
- 2618101 · 2618101
- CAS DataBase Reference
- 124525 · 124525-55-9
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Suppliers5 total
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
广东翁江化学试剂有限公司0751-2886750 13927877953 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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