CAS 52022-77-2 3-Nitrophenylethyl alcohol (HCID 104058)

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Basic information

CAS: 52022-77-2
Standard SMILES: O=[N+]([O-])c1cccc(CCO)c1
InChIKey: PWZWTSYUZQZFKE-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: 3-Nitrophenylethyl alcohol
IUPAC: 2-(3-nitrophenyl)ethanol
English name: 3-NITROPHENETHYL ALCOHOL
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

2-(3-Nitrophenyl)ethanol52022-77-23-Nitrophenethyl alcohol3-NitrobenzeneethanolBenzeneethanol, 3-nitro-2-(3-nitrophenyl)ethan-1-olm-Nitrophenethyl alcohol.beta.-(m-Nitrophenyl)ethanolV42W5FXD0REINECS 257-611-2DTXSID30687003-NITROPHENYLETHYL ALCOHOL

Show more names

2-(3-Nitrophenyl)TIMTEC-BB SBB0085583-nitro-benzeneethano2-(3-Nitrophnyl)ethanol

RefChem:504504beta-(m-Nitrophenyl)ethanolDTXCID2041123257-611-2MFCD000104453-Nitrophenethylalcohol3-Nitrophenethyl alcoho2-(3-nitro-phenyl)ethanol

Database identifiers

CAS: 52022-77-2
PubChem CID: 104058
DTXSID: DTXSID3068700
UNII: V42W5FXD0R
EC Number: 257-611-2
Nikkaji: J119.462C

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 47 · 47-50 °C (lit.)
Boiling point: 141 · 141-146 °C/4 mmHg (lit.)
Density: 1.2917 · 1.2917 (rough estimate)
refractive index: 1.557 · 1.5570 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 14.65 · 14.65±0.10(Predicted)
form: solid
Appearance: Light yellow to yellow Solid
InChI: InChI=1S/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2
InChIKey: PWZWTSYUZQZFKE-UHFFFAOYSA-N
SMILES: C1(CCO)=CC=CC([N+]([O-])=O)=C1
FDA UNII: 42 W5FXD0R · V42W5FXD0R
EPA Substance Registry System: 3 · Benzeneethanol, 3-nitro- (52022-77-2)
UNSPSC Code: 12352100 · 12352100

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 2906290090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneethanol, 3-nitro-: INACTIVE

Applications

Uses3-Nitrophenethyl alcohol has been employed as substrate to engineer nitrobenzene dioxygenase for the production of the highly potent antioxidant, hydroxytyrosol.