CAS 80866-80-4 2-Chloro-5-nitrobenzyl alcohol (HCID 555722)

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Basic information

CAS: 80866-80-4
Standard SMILES: O=[N+]([O-])c1ccc(Cl)c(CO)c1
InChIKey: NNLQYDLTFRXAKD-UHFFFAOYSA-N
Molecular formula: C7H6ClNO3
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.00362073

Names & identifiers

Preferred name: 2-Chloro-5-nitrobenzyl alcohol
IUPAC: (2-chloro-5-nitrophenyl)methanol
English name: 2-CHLORO-5-NITROBENZYL ALCOHOL
Molecular formula: C7H6ClNO3
Molecular weight: 187.58

Names & synonyms

2-Chloro-5-nitrobenzyl alcohol80866-80-4EINECS 279-584-6DTXSID90230758RefChem:469431DTXCID20153249279-584-6(2-Chloro-5-nitrophenyl)methanolMFCD00007297Benzenemethanol, 2-chloro-5-nitro-2-Chloro-5-nitrobenzylalcoholSCHEMBL1663175

Show more names

RARECHEM AL BD 01912-Cholro-5-Nitrobenzyl Alcohol2-Chloro-5-nitrobenzenemethanol2-Chloro-5-nitrobenzyl Alcohol >2-Chloro-5-nitrobenzyl alcohol 97%2-Chloro-5-nitrobenzyl alcohol,97%(2-Chloro-5-nitrophenyl)methanol - [C88858]

SCHEMBL16951936NNLQYDLTFRXAKD-UHFFFAOYSA-(2-chloro-5-nitro-phenyl)methanol(2-chloro-5-nitro-phenyl)-methanol(2-Chloro-5-nitrophenyl)methanol #(2-chloro-5-nitrophenyl)methan-1-olAKOS0052033524-chloro-3-(hydroxymethyl)nitrobenzene

Database identifiers

CAS: 80866-80-4
PubChem CID: 555722
DTXSID: DTXSID90230758
EC Number: 279-584-6
Nikkaji: J149.465A

Properties

Computed structural properties

XLogP: 1.1
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: 171

Physicochemical properties

Melting point: 75 · 75-79 °C(lit.)
Boiling point: 344.1 · 344.1±27.0 °C(Predicted)
Density: 1.4219 · 1.4219 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
form: Powder
pka: 13.4 · 13.40±0.10(Predicted)
color: Beige
BRN: 3248759 · 3248759
CAS DataBase Reference: 80866 · 80866-80-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements

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 44 reports by companies from 4 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

wgk: 3
hs_code: 29062900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25-36-26
Hazard statements: H315-H319-H335
Precautionary statements: P280a-P304+P340-P405-P501a-P261-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chloro-5-nitrobenzyl alcohol was used in the preparation of macrobicyclic triphosphazides and tri-λ5-phosphazenes.

General DescriptionDensity functional theory frequency calculations for 2-chloro-5-nitrobenzyl alcohol has been evaluated by FTIR spectra and FT-Raman spectra.