(4,5-Dimethoxy-2-nitro-phenyl)-acetic acid
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Basic information
- CAS
73357-18-3- Standard SMILES
COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC- InChIKey
WJPMJFUEMVXUCV-UHFFFAOYSA-N- Molecular formula
- C10H11NO6
- Average molar mass
- 241.2 g/mol
- Monoisotopic mass
- 241.05863707
Names & identifiers
- Preferred name
- (4,5-Dimethoxy-2-nitro-phenyl)-acetic acid
- IUPAC
- 2-(4,5-dimethoxy-2-nitrophenyl)acetic acid
- English name
- 4,5-Dimethoxy-2-nitrophenylacetic acid
- Molecular formula
- C10H11NO6
- Molecular weight
- 241.2
Names & synonyms
(4,5-Dimethoxy-2-nitro-phenyl)-acetic acidRefChem:401841651-701-973357-18-32-(4,5-dimethoxy-2-nitrophenyl)acetic acid4,5-DIMETHOXY-2-NITROPHENYLACETIC ACID(4,5-dimethoxy-2-nitrophenyl)acetic acidBenzeneacetic acid, 4,5-dimethoxy-2-nitro-MFCD00118466NSC6368712-(4,5-dimethoxy-2-nitro-phenyl)acetic acid2-NITROHOMOVERATRIC ACID
Show more names
SMR000415770AKOS AU36-M2542-(3,4-dimethoxyphenyl)-2-nitroacetic acid
NSC1141234,5-Dimethoxy-2-nitro-phenylacetic acidMaybridge1_002500CBMicro_008990Cambridge id 5234450Oprea1_699681MLS000779016DivK1c_001252
Database identifiers
- CAS
73357-18-3- PubChem CID
- 270941
- DTXSID
DTXSID00297115- ChEMBL
CHEMBL1721692- EC Number
- 651-701-9
- Nikkaji
- J1.362.010E
Properties
Computed structural propertiesFilling in
- XLogP
- 1.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 289
Experimental & physicochemical properties
Solubility>36.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 206 · 206-208°C
- Boiling point
- 433.4 · 433.4±40.0 °C(Predicted)
- Density
- 1.364 · 1.364±0.06 g/cm3(Predicted)
- pka
- 3.98 · 3.98±0.10(Predicted)
- CAS DataBase Reference
- 73357 · 73357-18-3(CAS DataBase Reference)
- 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
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
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 (90.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (90.5%)
Safety data
- hs_code
- 2921490090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesIt is employed as a intermediate for pharmaceutical.
Upstream & downstream products
Downstream products
Related reactions
10 records
Compound notes
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