Basic information
- Standard SMILES
COc1cc(C(=O)O)ccc1[N+](=O)[O-]- InChIKey
PWURRRRGLCVBMX-UHFFFAOYSA-N- Molecular formula
- C8H7NO5
- Average molar mass
- 197.14 g/mol
- Monoisotopic mass
- 197.03242232
Names & identifiers
- Preferred name
- 3-Methoxy-4-nitrobenzoic acid
- IUPAC
- 3-methoxy-4-nitrobenzoic acid
- English name
- 3-Methoxy-4-nitrobenzoic acid
- Molecular formula
- C8H7NO5
- Molecular weight
- 197.14
Names & synonyms
3-Methoxy-4-nitrobenzoic acid5081-36-7Benzoic acid, 3-methoxy-4-nitro-EINECS 225-793-2DTXSID50198840NSC 148471RefChem:94591DTXCID10121331225-793-2PWURRRRGLCVBMX-UHFFFAOYSA-N4-Nitro-3-methoxybenzoic acidMFCD00007353
Show more names
3-Methoxy-4-nitrobenzoic3-Methoxy-4-nitrobenzoicaci3-Methoxy-4-Mitrobenzoic Acid3-METHOXY-4-NITROBENZOIC ACIID3-Methoxy-4-nitrobenzoicAcid>Benzoic acid, 3-methoxy-4-nitro-3-METHOXY-4-NITROBENZOIC ACID, 98+%
4-Nitro-m-anisic Acid3-methoxy-4-nitro-benzoic acidSCHEMBL2238783-(methyloxy)-4-nitrobenzoic acidNSC-148471EN300-62791Z1184587403-Methoxy-4-nitrobenzoicAcid
Database identifiers
- CAS
5081-36-7- PubChem CID
- 78764
- DTXSID
DTXSID50198840- UNII
- QG2KLY3KYW
- EC Number
- 225-793-2
- Nikkaji
- J203.286D
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 233 · 233-235 °C (lit.)
- Boiling point
- 334.23 °C · 334.23°C (rough estimate)
- Density
- 1.5023 · 1.5023 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 3.3 · 3.30±0.10(Predicted)
- color
- White to Light yellow to Light orange
- Water Solubility
- Insoluble in water.
- BRN
- 2696042 · 2696042
- InChI
- InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11)
- InChIKey
- PWURRRRGLCVBMX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C([N+]([O-])=O)C(OC)=C1
- CAS DataBase Reference
- 5081 · 5081-36-7(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 24 · 24/25
- RIDADR
- Cool, dry,tightly closed
- WGK Germany
- 3 · 3
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (11.1%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- Cool, dry,tightly closed
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- 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
Uses3-Methoxy-4-nitrobenzoic acid was used in detection of nitroaromatic compounds by CdSe- quantum dots capped with polyamidoamine dendrimer-1,12-diaminododecane core-generation 4 nanocomposites. It was used in the synthesis of vorozole derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
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