2-(2-Methyl-3-nitrophenyl)acetic acid

HCID 13530897

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Basic information

CAS: 23876-15-5
Standard SMILES: Cc1c(CC(=O)O)cccc1[N+](=O)[O-]
InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: 2-(2-Methyl-3-nitrophenyl)acetic acid
IUPAC: 2-(2-methyl-3-nitrophenyl)acetic acid
English name: 2-Methyl-3-nitrophenylacetic Acid
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

2-(2-Methyl-3-nitrophenyl)acetic acid2-METHYL-3-NITROBENZENEACETIC ACIDRefChem:454161607-283-523876-15-52-Methyl-3-nitrophenylacetic Acid(2-Methyl-3-nitrophenyl)acetic acid2-methyl-3-nitro-benzeneacetic acidMFCD077821322-Methyl-3-nitrophenylaceticacid2-methyl-3-nitro phenyl acetic acid2-(2-methyl-3-nitro-phenyl)acetic acid

Show more names

Ropinirole Intermediate 12-Methyl-3-nitrohenylacetic acid2-Methyl-3-nitro-benzeneaceticaci2-Methy1-3-nitro-benzeneacetic acid2-Methyl-3-nitrophenylaceticAcid>Benzeneacetic acid, 2-Methyl-3-nitro-

Benzeneacetic acid, 2-methyl-3-nitro-(3-Nitro-o-tolyl)acetic AcidRopinirole Impurity 9Ethanone, 2-(4-iodophenyl)-1-phenyl-2-(2-methyl-3-nitro-phenyl)ethanoic acidA816959SCHEMBL1294540SCHEMBL15819861

Database identifiers

CAS: 23876-15-5
PubChem CID: 13530897
DTXSID: DTXSID40543082
EC Number: 607-283-5
Nikkaji: J2.649.803A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 132 · 132-136 °C
Boiling point: 377.6 · 377.6±27.0 °C(Predicted)
Density: 1.346 · 1.346±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: soluble in Methanol
form: Solid
pka: 4.05 · 4.05±0.10(Predicted)
color: White to Light yellow to Light orange
InChI: InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC([N+]([O-])=O)=C1C
CAS DataBase Reference: 23876 · 23876-15-5(CAS DataBase Reference)
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-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

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 4 reports by companies from 4 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

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications · 1 item

Uses2-Methyl-3-nitrophenylacetic Acid is a pharmaceutical intermediate compound used in the preparation of ropinirole hydrochloride, an oral non-ergot alkaloid dopamine agonist used to treat the symptoms of Parkinson's disease and restless legs syndrome.