4-Acetamido-3-nitrobenzoic acid

HCID 73758CAS 1539-06-6

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Basic information

Standard SMILES: CC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKey: BRQIMWBIZLRLSV-UHFFFAOYSA-N
Molecular formula: C9H8N2O5
Average molar mass: 224.17 g/mol
Monoisotopic mass: 224.04332136

Names & identifiers

Preferred name: 4-Acetamido-3-nitrobenzoic acid
IUPAC: 4-acetamido-3-nitrobenzoic acid
English name: 4-Acetamido-3-nitrobenzoic acid
Molecular formula: C9H8N2O5
Molecular weight: 224.17

Names & synonyms

4-Acetamido-3-nitrobenzoic acid1539-06-64-(Acetylamino)-3-nitrobenzoic acidBENZOIC ACID, 4-(ACETYLAMINO)-3-NITRO-UNII-9W2250FZKCNSC 1907389W2250FZKC4-Acetamino-3-nitrobenzoic acidCOMPOUND A1EINECS 216-265-2NSC-190738BENZOIC ACID, 4-ACETAMIDO-3-NITRO-

Show more names

IFLAB-BB F0848-0321RARECHEM AL BO 20034-acetamido-3-nitrobenzoate4-Acetimido-3-Nitro-benzoic acid4-ACETYLAMINO-3-NITROBENZOIC ACID4-(acetylamino)-3-nitro-benzoicaci4-Acetamido-3-nitrobenzoic acid 97%4-Acetamido-3-nitrobenzoic acid, 95%

DTXSID3061766RefChem:97598DTXCID7034963216-265-2BRQIMWBIZLRLSV-UHFFFAOYSA-NMFCD000147034-Acetamido-3-nitro benzoic acid4-acetamido-3-nitro-benzoic acid

Database identifiers

CAS: 1539-06-6
PubChem CID: 73758
DTXSID: DTXSID3061766
ChEMBL: CHEMBL111082
UNII: 9W2250FZKC
EC Number: 216-265-2
Nikkaji: J206.762E

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 112 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 312

Physicochemical properties

Melting point: 220 · 220-224 °C (lit.)
Boiling point: 365.56 °C · 365.56°C (rough estimate)
Density: 1.4656 · 1.4656 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
storage temp.: 2 · 2-8°C
pka: 3.62 · 3.62±0.10(Predicted)
form: solid
BRN: 2217819 · 2217819
InChI: 1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey: BRQIMWBIZLRLSV-UHFFFAOYSA-N
SMILES: CC(=O)Nc1ccc(cc1[N+]([O-])=O)C(O)=O
CAS DataBase Reference: 1539 · 1539-06-6(CAS DataBase Reference)
FDA UNII: 9 W2250FZKC · 9W2250FZKC
EPA Substance Registry System: 4 · Benzoic acid, 4-(acetylamino)-3-nitro- (1539-06-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 280 · P280
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 43 · 43-36/37/38
Safety Statements: 36 · 36/37-37/39-26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Skin Sens. 1