1-(2-Nitrophenyl)ethanol

HCID 97851

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Basic information

CAS: 3205-25-2
Standard SMILES: CC(O)c1ccccc1[N+](=O)[O-]
InChIKey: DSDBYQDNNWCLHL-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol

Names & identifiers

Preferred name: 1-(2-Nitrophenyl)ethanol
IUPAC: 1-(2-nitrophenyl)ethanol
English name: 1-(2-nitrophenyl)ethanol
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

1-(2-Nitrophenyl)ethanol3205-25-2RefChem:742011-(2-nitrophenyl)ethan-1-ol(R,S)-1-(2-Nitrophenyl)ethanolMFCD026833801-(2-nitrophenyl)-ethanolrac-1-(2-Nitrophenyl)ethanol2-Nitro-alpha-methylbenzyl AlcoholAB90389DS-16606SY005041

Show more names

NSC 471951-(2-Nitrophenyl)alpha-(2-Nitrophenyl)ethanol2-Nitro-α-methylbenzyl Alcoholα-Methyl-2-nitrobenzyl Alcohol2-methyl-2-nitroBenzenemethanolα-Methyl-2-nitro-benzeneMethanol

AB01333616-02Z228586260(R)-1-(2-Nitrophenyl)ethanol1-(2-Nitrophenyl)ethyl Alcoholo-nitrophenylethanolNSC47195NSC-471951-(o-nitrophenyl)ethanol

Database identifiers

CAS: 3205-25-2
PubChem CID: 97851
EC Number: 830-342-3
Nikkaji: J695.550I

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: 166

Physicochemical properties

Melting point: 40 · 40-41℃
Boiling point: 106 · 106-107°C 1mmHg.
Density: 1.23 g/cm3 · 1.2300 g/cm3 (20 ºC)
refractive index: 1.5572 · 1.5572 (589.3 nm 20℃)
storage temp.: Sealed in dry,Room Temperature
solubility: Dichloromethane, Ether, Ethyl Acetate, Methanol
form: Solid
pka: 13.84 · 13.84±0.20(Predicted)
color: Pale Yellow
InChI: InChI=1S/C8H9NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-6,10H,1H3
InChIKey: DSDBYQDNNWCLHL-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1N(=O)=O)(O)C
CAS DataBase Reference: 3205 · 3205-25-2
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H332-H319-H315-H302
Precautionary statements: 261 · P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
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, P317, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2906290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H332-H319-H315-H302
Precautionary statements: P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362