Basic information
- Standard SMILES
COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC- InChIKey
WWCMFGBGMJAJRX-UHFFFAOYSA-N- Molecular formula
- C9H9NO6
- Average molar mass
- 227.17 g/mol
- Monoisotopic mass
- 227.04298701
Names & identifiers
- Preferred name
- 4,5-Dimethoxy-2-nitrobenzoic acid
- IUPAC
- 4,5-dimethoxy-2-nitrobenzoic acid
- English name
- 4,5-Dimethoxy-2-nitrobenzoic acid
- Molecular formula
- C9H9NO6
- Molecular weight
- 227.17
Names & synonyms
4,5-Dimethoxy-2-nitrobenzoic acid4998-07-63,4-Dimethoxy-6-nitrobenzoic acidBenzoic acid, 4,5-dimethoxy-2-nitro-DTXSID90198162ND4L58599P2-nitro-4,5-dimethoxybenzoic acidEINECS 225-657-2RefChem:507794DTXCID20120653225-657-26-Nitroveratric acid
Show more names
4-Nitroveratic acidRARECHEM AL BO 15236-Nitroveratriceacid4,5-Dimethoxy-2-nitr6-Nitroveratricacid,99%6-NITROVERATRIC ACID 99%4,5-Dimethoxy-2-nitrobenzoic4,5-dimethoxy-2-nitrobenzoate
MFCD000146974,5-Dimethoxy-2-nitrobenzoicAcidCS-D14374,5-dimethoxy-2-nitro-benzoic acidSTL163574GS-30234,5-Dimethoxy-2-nitrobenzoic acid, 99%D-ribo-Hexonic acid, 3-deoxy-, g-lactone
Database identifiers
- CAS
4998-07-6- PubChem CID
- 78690
- DTXSID
DTXSID90198162- UNII
- ND4L58599P
- EC Number
- 225-657-2
- Nikkaji
- J203.230I
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 276
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 195 · 195-197 °C(lit.)
- Boiling point
- 368.87 °C · 368.87°C (rough estimate)
- Density
- 1.4777 · 1.4777 (rough estimate)
- refractive index
- 1.58 · 1.5800 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 2.34 · 2.34±0.25(Predicted)
- form
- Crystalline Powder
- color
- Yellow
- Water Solubility
- 1 mol/L · Insoluble in water. Soluble in DMSO and methanol. Solubility in hot 1mol/L NaOH (almost transparency).
- BRN
- 2123903 · 2123903
- InChI
- InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)
- InChIKey
- WWCMFGBGMJAJRX-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(OC)=C(OC)C=C1[N+]([O-])=O
- CAS DataBase Reference
- 4998 · 4998-07-6(CAS DataBase Reference)
- FDA UNII
- 4 L58599P · ND4L58599P
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29189900 · 29189900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
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 47 reports by companies from 7 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
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29189900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4,5-Dimethoxy-2-nitrobenzoic acid was used in the synthesis of 4,5-dimethoxy-2-nitrobenzamide and 6,7-dimethoxyquinazoline derivatives.
General Description4,5-Dimethoxy-2-nitrobenzoic acid is a nitroaromatic compound.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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