CAS 6531-13-1 1-(4-Nitrophenyl)ethan-1-ol (HCID 592376)

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Basic information

CAS: 6531-13-1
Standard SMILES: CC(O)c1ccc([N+](=O)[O-])cc1
InChIKey: CRJFHXYELTYDSG-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 1-(4-Nitrophenyl)ethan-1-ol
IUPAC: 1-(4-nitrophenyl)ethanol
English name: 1-(4-NITROPHENYL)ETHANOL
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

1-(4-nitrophenyl)ethan-1-olRefChem:425981867-356-41-(4-Nitrophenyl)ethanol6531-13-1MFCD00024762Methyl(p-nitrophenyl)carbinol1-(4-Nitrophenyl)ethanol #SCHEMBL298339(+)-1-(4-nitrophenyl)ethanolAKOS016899319Benzenemethanol, alpha-methyl-4-nitro-

Show more names

p-Nitro-alpha-phenylethanol(1S)-1-(4-Nitrophenyl)ethanol(S)-1-(4-NITRO-PHENYL)-ETHANOLα-Methyl-4-nitrobenzyl alcoholα-Methyl-4-nitrobenzenemethanol1-(1-Hydroxyethyl)-4-nitrobenzene

CS-00999794-NITROPHENYLMETHYLCARBINOLalpha-methyl-4-nitrobenzenemethanolp-nitrophenylethanol4-nitrophenylethanol4-nitro-phenylethanola-Methyl-4-nitrobenz(4-METHYL-BENZYL)-HYDRAZINEHYDROCHLORIDE

Database identifiers

CAS: 6531-13-1
PubChem CID: 592376
DTXSID: DTXSID20343805
EC Number: 867-356-4
Nikkaji: J141.594H

Properties

Computed structural properties

XLogP: 1.5
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: 158

Physicochemical properties

Melting point: 30 · 30-32 °C
Boiling point: 137 · 137-138 °C(Press: 2 Torr)
Density: 1.263 · 1.263±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), methanol (Slightly)
form: Oil
pka: 13.68 · 13.68±0.20(Predicted)
color: Clear Pale Yellow to Yellow
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H315-H319-H332-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H312-H315-H319-H332-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501