Basic information
- CAS
616-79-5- Standard SMILES
Nc1ccc([N+](=O)[O-])cc1C(=O)O- InChIKey
RUCHWTKMOWXHLU-UHFFFAOYSA-N- Molecular formula
- C7H6N2O4
- Average molar mass
- 182.13 g/mol
- Monoisotopic mass
- 182.03275667
Overview
5-nitroanthranilic acid is an aminobenzoic acid in which the the amino group is ortho- to the carboxylic acid group, and which is substituted para- to the amino group by a nitro group. It is a conjugate acid of a 5-nitroanthranilate.
Names & identifiers
- Preferred name
- 2-Amino-5-nitrobenzoic acid
- IUPAC
- 2-amino-5-nitrobenzoic acid
- English name
- 2-Amino-5-nitrobenzoic acid
- Molecular formula
- C7H6N2O4
- Molecular weight
- 182.13
Names & synonyms
2-AMINO-5-NITROBENZOIC ACID616-79-55-Nitroanthranilic acidBenzoic acid, 2-amino-5-nitro-Anthranilic acid, 5-nitro-1-amino-2-carboxy-4-nitrobenzene5-Nitroantranilic acidEINECS 210-493-6NSC 16208NSC 63867DTXSID8060668CHEBI:61280
Show more names
RARECHEM AL BO 0236TIMTEC-BB SBB0067185NAA, 10 mM in DMSO5-nitroanthranilicaci2-Amino-5-nitrobenzoicLABOTEST-BB LT01138403Mesalazine Impurity 685-NITROANTHRANILLIC ACID2-Amino-5-nitrobenzoesure
RefChem:85288DTXCID2043086Anthranilic acid, 5-nitro-(8CI)210-493-6InChI=1/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11RUCHWTKMOWXHLU-UHFFFAOYSA-N2-Amino-5-nitro-benzoic acid5NAA
Database identifiers
- CAS
616-79-5- PubChem CID
- 12032
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 225
Physicochemical properties
- Melting point
- 270 °C · 270 °C (dec.) (lit.)
- Boiling point
- 315.51 °C · 315.51°C (rough estimate)
- Density
- 1.5181 · 1.5181 (rough estimate)
- refractive index
- 1.588 · 1.5880 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Insoluble
- form
- Powder
- pka
- 4.08 · 4.08±0.10(Predicted)
- color
- Bright yellow
- Water Solubility
- Insoluble
- BRN
- 646219 · 646219
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C7H6N2O4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,8H2,(H,10,11)
- InChIKey
- RUCHWTKMOWXHLU-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1N
- CAS DataBase Reference
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 48 reports by companies from 8 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
- 2
- tsca
- TSCA listed
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- 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
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-amino-5-nitro-: ACTIVE
Applications
UsesIntermediate in the preparation of nitro substituted quinazolones.
Uses2-Amino-5-nitrobenzoic acid, is used as an intermediate for dyes and pharmaceuticals.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
33 records
Compound notes
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