CAS 6307-70-6 2,6-Dimethyl-3-nitrobenzoic acid (HCID 239329)

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Basic information

CAS: 6307-70-6
Standard SMILES: Cc1ccc([N+](=O)[O-])c(C)c1C(=O)O
InChIKey: GOGALNMBJIGJNW-UHFFFAOYSA-N
Molecular formula: C9H9NO4
Average molar mass: 195.17 g/mol
Monoisotopic mass: 195.05315777

Names & identifiers

Preferred name: 2,6-Dimethyl-3-nitrobenzoic acid
IUPAC: 2,6-dimethyl-3-nitrobenzoic acid
English name: 2,6-dimethyl-3-nitrobenzoic acid
Molecular formula: C9H9NO4
Molecular weight: 195.17

Names & synonyms

2,6-dimethyl-3-nitrobenzoic acid6307-70-6DTXSID00286221RefChem:248470DTXCID20237371817-709-3Benzoic acid, 2,6-dimethyl-3-nitro-2,6-Dimethyl-3-nitro-benzoic acidNSC44273SCHEMBL15850782,6-dimethyl-3-nitrobenzoicacidGOGALNMBJIGJNW-UHFFFAOYSA-N

Show more names

3-nitro-2,6-dimethylbenzoic acid3,6-dimethyl 2-nitro benzoic acidGAA30770MFCD09260790NSC-44273SBB091841AKOS006330301DA-04197

Database identifiers

CAS: 6307-70-6
PubChem CID: 239329
DTXSID: DTXSID00286221
EC Number: 817-709-3

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 83.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 248

Physicochemical properties

Melting point: 111 · 111-115 °C(Solv: ligroine (8032-32-4))
Boiling point: 358.2 · 358.2±30.0 °C(Predicted)
Density: 1.333 · 1.333±0.06 g/cm3(Predicted)
pka: 2.77 · 2.77±0.29(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.