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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 73758Generated: October 23, 2026

4-Acetamido-3-nitrobenzoic acid

IFLAB-BB F0848-0321 · RARECHEM AL BO 2003 · 4-acetamido-3-nitrobenzoate · 4-ACETAMIDO-3-NITROBENZOIC ACID · 4-ACETAMINO-3-NITROBENZOIC ACID · 4-Acetimido-3-Nitro-benzoic acid · 4-ACETYLAMINO-3-NITROBENZOIC ACID · 4-(acetylamino)-3-nitro-benzoicaci

https://huagongshe.com/en/chemical/73758

4-Acetamido-3-nitrobenzoic acid molecular structure

Identifiers & Physical Properties

CAS No.1539-06-6
Molecular formulaC9H8N2O5
Average molar mass224.17 g/mol
Monoisotopic mass224.04332136 g/mol
SMILESCC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIKeyBRQIMWBIZLRLSV-UHFFFAOYSA-N
PubChem CID73758
ChEMBLCHEMBL111082
EC No.216-265-2
DTXSIDDTXSID3061766

Chemical & Physical Properties

XLogP0.7
Topological polar surface area112
Hydrogen bond donors2
Hydrogen bond acceptors5
Rotatable bonds2
Heavy atoms16
Formal charge0
Complexity312
Melting point220-224 °C (lit.)
Boiling point365.56°C (rough estimate)
Density1.4656 (rough estimate)
Refractive index1.5570 (estimate)
Storage conditions2-8°C
pKa (acidity coefficient)3.62±0.10(Predicted)
Physical statesolid
BRN2217819
InChI1S/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)
InChIKeyBRQIMWBIZLRLSV-UHFFFAOYSA-N
SMILESCC(=O)Nc1ccc(cc1[N+]([O-])=O)C(O)=O
CAS DataBase Reference1539-06-6(CAS DataBase Reference)
FDA UNII9W2250FZKC
EPA Substance Registry SystemBenzoic acid, 4-(acetylamino)-3-nitro- (1539-06-6)
UNSPSC Code12352100
NACRESNA.22
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH317
GHS precautionary statementsP280
Personal protective equipment (PPE)dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard symbolsXi
Risk statements (R)43-36/37/38
Safety statements (S)36/37-37/39-26-36
Water hazard class (WGK)3
TSCA inventory statusTSCA listed
Customs code29242990
Storage class11 - Combustible Solids
Hazard classSkin Sens. 1

Safety & Regulations

GHS classificationWarningH317 (90.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.
Regulatory informationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesSkin Sens. 1 (90.7%)
Personal protective equipment (PPE)dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Water hazard class (WGK)3
TSCA inventory statusTSCA listed
Customs code29242990
Risk statements (R)43-36/37/38
Signal wordWarning
GHS pictogramGHS07
Hazard symbolsXi
Safety statements (S)36/37-37/39-26-36
Storage class11 - Combustible Solids
GHS hazard statementsH317
Hazard classSkin Sens. 1
GHS precautionary statementsP280