Benzoic acid, 4-(methylsulfonyl)-2-nitro-

HCID 184292

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Substructure search Find similar structures

Basic information

CAS: 110964-79-9
Standard SMILES: CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N
Molecular formula: C8H7NO6S
Average molar mass: 245.21 g/mol
Monoisotopic mass: 244.99940794

Names & identifiers

Preferred name: Benzoic acid, 4-(methylsulfonyl)-2-nitro-
IUPAC: 4-methylsulfonyl-2-nitrobenzoic acid
English name: 2-Nitro-4-methylsulfonylbenzoic acid
Molecular formula: C8H7NO6S
Molecular weight: 245.21

Names & synonyms

4-(methylsulfonyl)-2-nitrobenzoic acid2-nitro-4-methylsulfonylbenzoic acid4-methylsulfonyl-2-nitrobenzoic acidBenzoic acid, 4-(methylsulfonyl)-2-nitro-EC 601-017-1RefChem:565929601-017-1110964-79-92-nitro-4-(methylsulfonyl)benzoic acidMFCD019412994-(methylsulphonyl)-2-nitrobenzoic acid4-(methylsulfonyl)-2-nitrobenzoicacid

Show more names

4-(MethylsulfoRARECHEM AL BE 1440Phloroglucinol Impurity 1372-Nitro-4-methylsulfonylbenzoicaciO-Nitro-P-Methylsulfonyl Benzoic AcidBenzoicacid, 4-(methylsulfonyl)-2-nitro-

AKOS0158524914-methylsulphonyl-2-nitrobenzoic acidEN300-2130304-methanesulfonyl-2-nitrobenzoic acid4-methylsulfonyl-2-nitro-benzoic Acidmesotrione TP1BCP142631-PIPERIDIN

Database identifiers

CAS: 110964-79-9
PubChem CID: 184292
DTXSID: DTXSID0074639
UNII: J4SJH38VPA
EC Number: 601-017-1
Nikkaji: J416.787B

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 126 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 392

Experimental & physicochemical properties

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physicochemical properties

Melting point: 211 · 211-212
Boiling point: 497.8 · 497.8±45.0 °C(Predicted)
Density: 1.576 · 1.576
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 1.51 · 1.51±0.25(Predicted)
color: Pale Yellow
InChI: InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: QNOUABMNRMROSL-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(S(C)(=O)=O)C=C1[N+]([O-])=O
LogP: -0.52 at · -0.52 at 22℃ and pH2.4-2.8
Surface tension: 72.7 mN/m · 72.7mN/m at 1g/L and 20℃
CAS DataBase Reference: 110964 · 110964-79-9(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzoic acid, 4-(methylsulfonyl)-2-nitro- (110964-79-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Hazard Codes: Xi
Hazard Note: Irritant
TSCA: TSCA listed
HS Code: 2916399090 · 2916399090
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H317 (96.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 138 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Commission Regulation No 844/2012

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Cease Manufacture Update: 07-07-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10028

Hazard Classes and CategoriesSkin Sens. 1 (96.4%)

Safety data

tsca: TSCA listed
hs_code: 2916399090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H315-H319
REACH Registrations: Inactive
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313