2-Methyl-3-nitrobenzyl alcohol

HCID 90289

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Basic information

CAS: 23876-13-3
Standard SMILES: Cc1c(CO)cccc1[N+](=O)[O-]
InChIKey: QJANIQCEDPJNLO-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 2-Methyl-3-nitrobenzyl alcohol
IUPAC: (2-methyl-3-nitrophenyl)methanol
English name: 2-Methyl-3-nitrobenzyl alcohol
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

2-Methyl-3-nitrobenzyl alcohol23876-13-3Benzenemethanol, 2-methyl-3-nitro-2-methyl-3-nitroBenzenemethanol1EX8SC1ETWEINECS 245-923-1DTXSID20178578RefChem:475384DTXCID80101069245-923-1(2-Methyl-3-nitrophenyl)methanol2-Methyl-3-nitrobenzylalcohol

Show more names

99.10%2-Methyl-3-Nitrobenzyl2-Methyl-3-nitrobenzyl alcohol,99%2-Methyl-3-nitrobenzyl alcohol 98%3-(4-cyanophenyl)cyclopropane-1,1,2,2-tetracarbonitrile

MFCD00007166(2-methyl-3-nitrophenyl)methan-1-ol(2-methyl-3-nitro-phenyl)-methanolUNII-1EX8SC1ETWSCHEMBL7152982-methyl-3-nitrophenylmethanolSCHEMBL84821442-Methyl-3-nitro benzylalcohol

Database identifiers

CAS: 23876-13-3
PubChem CID: 90289
DTXSID: DTXSID20178578
UNII: 1EX8SC1ETW
EC Number: 245-923-1
Nikkaji: J149.926B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 69 · 69-73 °C (lit.)
Boiling point: 323.2 · 323.2±27.0 °C(Predicted)
Density: 1.272 · 1.272±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: solid
pka: 13.83 · 13.83±0.10(Predicted)
Appearance: Off-white to light yellow Solid
InChI: 1S/C8H9NO3/c1-6-7(5-10)3-2-4-8(6)9(11)12/h2-4,10H,5H2,1H3
InChIKey: QJANIQCEDPJNLO-UHFFFAOYSA-N
SMILES: Cc1c(CO)cccc1[N+]([O-])=O
CAS DataBase Reference: 23876 · 23876-13-3(CAS DataBase Reference)
FDA UNII: 1 EX8SC1ETW · 1EX8SC1ETW
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · 3
HS Code: 2906290090 · 2906290090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 3
hs_code: 2906290090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Methyl-3-nitrobenzyl alcohol was used to prepare 2-methyl-3-nitrobenzyl cyanide. It was also used in the synthesis of 20-membered macrocyclic thiodepsipeptide.