CAS 5400-78-2 alpha-Methyl-3-nitrobenzenemethanol (HCID 223135)

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Basic information

CAS: 5400-78-2
Standard SMILES: CC(O)c1cccc([N+](=O)[O-])c1
InChIKey: FRPQAVXDUWMFCK-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: alpha-Methyl-3-nitrobenzenemethanol
IUPAC: 1-(3-nitrophenyl)ethanol
English name: Methyl m-nitrophenyl carbinol
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

5400-78-21-(3-nitrophenyl)ethan-1-olDTXSID801304679alpha-Methyl-3-nitrobenzenemethanolRefChem:555836DTXCID701734687963-312-41-(3-nitrophenyl)ethanolMETHYL M-NITROPHENYL CARBINOL1-(3-NIitrophenyl)ethanolMFCD000536083-nitrophenylethanol

Show more names

NITRO HYDROXY2-methyl-3-nitroBenzenemethanolBenzenemethanol, a-methyl-3-nitro-Benzenemethanol, α-methyl-3-nitro-

3-nitrophenyl ethanolNSC103851-(m-nitrophenyl)ethanol1-(3-nitrophenyl)-ethanol1-(3-nitro-phenyl)-ethanolbenzenemethanol, alpha-methyl-3-nitro-3-NitrophenylmethylcarbinolSCHEMBL2545597

Database identifiers

CAS: 5400-78-2
PubChem CID: 223135
DTXSID: DTXSID801304679
EC Number: 963-312-4
Nikkaji: J1.536.167K

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: 62.5 °C · 62.5 °C
Boiling point: 154 · 154-155 °C(Press: 9 Torr)
Density: 1.2049 g/cm3 · 1.2049 g/cm3(Temp: 31 °C)
storage temp.: Sealed in dry,Room Temperature
pka: 13.89 · 13.89±0.20(Predicted)
Appearance: Off-white to light yellow Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
RTECS: 3100438 · DJ3100438
HS Code: 2906290090 · 2906290090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.