4,5-Dichloro-2-nitrophenol

HCID 38248

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Basic information

CAS: 39224-65-2
Standard SMILES: O=[N+]([O-])c1cc(Cl)c(Cl)cc1O
InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N
Molecular formula: C6H3Cl2NO3
Average molar mass: 208 g/mol
Monoisotopic mass: 206.9489983

Names & identifiers

Preferred name: 4,5-Dichloro-2-nitrophenol
IUPAC: 4,5-dichloro-2-nitrophenol
English name: 4,5-DICHLORO-2-NITROPHENOL
Molecular formula: C6H3Cl2NO3
Molecular weight: 208

Names & synonyms

4,5-DICHLORO-2-NITROPHENOL39224-65-2DTXSID10192485RefChem:96454DTXCID20114976639-428-3Phenol, 4,5-dichloro-2-nitro-MFCD0983617045-Dichloro-2-nitrophenol3,4-dichloro-6-nitrophenolSCHEMBL3051094,5-dichloro-2-nitro-phenol

Show more names

,5-Dichloro-2-nitrophenol

CL9439AKOS007929976PS-31075-Dichloro-2-nitrophenol4,5-Dichloro-2-nitrophenol 98%PBA22465SBB055238AC-28573

Database identifiers

CAS: 39224-65-2
PubChem CID: 38248
DTXSID: DTXSID10192485
EC Number: 639-428-3
Nikkaji: J1.568.745B

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 184

Physicochemical properties

Melting point: 82 · 82-82.5℃
Boiling point: 274 · 274.0±35.0 °C(Predicted)
Density: 1.682 · 1.682±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: crystalline solid
pka: 5.31 · 5.31±0.27(Predicted)
color: Lemon / yellow
InChI: InChI=1S/C6H3Cl2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
InChIKey: CEFFUJIHZMPDID-UHFFFAOYSA-N
SMILES: C1(O)=CC(Cl)=C(Cl)C=C1[N+]([O-])=O
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2908990000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302+H312+H332-H315-H319-H335
Precautionary statements: P280

Chemistry & industry

Applications

Uses4,5-Dichloro-2-nitrophenol is used in the synthesis of dimethylpropanthioates as CETP inhibitors. Also used in the improved synthesis of hydroxyindoles.