2-Methyl-6-nitrophenol

HCID 83103CAS 13073-29-5

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cccc([N+](=O)[O-])c1O
InChIKey: AQDKZPFDOWHRDZ-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259308

Names & identifiers

Preferred name: 2-Methyl-6-nitrophenol
IUPAC: 2-methyl-6-nitrophenol
English name: 2-Methyl-6-nitrophenol
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

2-methyl-6-nitrophenol13073-29-5Phenol, 2-methyl-6-nitro-6-Nitro-o-cresolMT3JV8WM6SNSC 28585DTXSID8074491AI3-24023NSC-28585O-CRESOL, 6-NITRO-2-HYDROXY-3-METHYLNITROBENZENERefChem:197863

Show more names

ASISCHEM D50955o-Cresol, 6-nitro-,6-Nitro-2-methylphenol6-Methyl-2-nitrophenol2-METHYL-5-CHLOROPHENOL

DTXCID2033994878-312-9AQDKZPFDOWHRDZ-UHFFFAOYSA-NInChI=1/C7H7NO3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H6-Nitro-2-cresol2-Methyl-6-nitro-phenol2-nitro-6-methylphenolMFCD00031116

Database identifiers

CAS: 13073-29-5
PubChem CID: 83103
DTXSID: DTXSID8074491
ChEMBL: CHEMBL110594
UNII: MT3JV8WM6S
EC Number: 878-312-9
Nikkaji: J141.532H

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 154

Physicochemical properties

Melting point: 147 ℃ · 147℃
Boiling point: 235.8 · 235.8±20.0℃ (760 Torr)
Density: 1.32 · 1.320±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.5744 · 1.5744 (estimate)
Flash point: 104 · 104.0±10.2℃
storage temp.: RT, stored under nitrogen
pka: 7.48 · 7.48±0.24(Predicted)
Appearance: Light yellow to yellow Solid
Henry's Law Constant: 2.9 · 2.9×10-1 mol/(m3Pa) at 25℃, Tremp et al. (1993)
CAS DataBase Reference: 13073 · 13073-29-5(CAS DataBase Reference)
FDA UNII: 3 JV8WM6S · MT3JV8WM6S
EPA Substance Registry System: 6 · 6-Nitro-o-cresol (13073-29-5)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H315-H318-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2908990000
Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H302-H315-H318-H335
Precautionary statements: P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501