CAS 609-89-2 2,4-Dichloro-6-nitrophenol (HCID 11871)

Overview

structure in first source

Names & identifiers

Preferred name: 2,4-Dichloro-6-nitrophenol
IUPAC: 2,4-dichloro-6-nitrophenol
English name: 2,4-Dichloro-6-nitrophenol
Molecular formula: C6H3Cl2NO3
Molecular weight: 208

Names & synonyms

2,4-DICHLORO-6-NITROPHENOL609-89-2Phenol, 2,4-dichloro-6-nitro-DTXSID00209738RefChem:823642,4-DC6NPDTXCID50132229210-202-24,6-dichloro-2-nitrophenol2,4-Dichlor-6-nitrofenolMFCD000071012,4-Dichlor-6-nitrofenol [Czech]

Show more names

2,4-Dichloro-6-nitro4-Dichloro-6-nitrophenol2,4-dichloro-6-nitro-phenoMoistsolidcontaining20%water2,4-Dichloro-6-nitrophenol, 98+%

EINECS 210-202-2NSC 38660BRN 20500812-Nitro-4,6-dichlorophenol2,4-dichloro-6-nitro-phenolAI3-149292,4-Dichlor-6-nitrofenol [Czech]WLN: WNR BQ CG EG

Database identifiers

CAS: 609-89-2
PubChem CID: 11871
DTXSID: DTXSID00209738
EC Number: 210-202-2
Nikkaji: J2.079F

Properties

Computed structural properties

XLogP: 3.5
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

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitrophenols

Vapor Pressure0.000057 [mmHg]

Physical DescriptionCrystalline solid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: 118 · 118-120 °C (lit.)
Boiling point: 242.8 · 242.8±35.0 °C(Predicted)
Density: 1.5643 · 1.5643 (rough estimate)
refractive index: 1.639 · 1.6390 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Powder
pka: 4 · 4+-.0.38(Predicted)
color: Yellow
BRN: 2050081 · 2050081
InChI: 1S/C6H3Cl2NO3/c7-3-1-4(8)6(10)5(2-3)9(11)12/h1-2,10H
InChIKey: LYPMXMBQPXPNIQ-UHFFFAOYSA-N
SMILES: Oc1c(Cl)cc(Cl)cc1[N+]([O-])=O
CAS DataBase Reference: 609 · 609-89-2(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 2 · Phenol, 2,4-dichloro-6-nitro-(609-89-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312-H315-H332-H335-H302-H319
Precautionary statements: 305 · P305+P351+P338-P261-P280-P304+P340-P405-P501a
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36-41-20/21/22
Safety Statements: 26 · 26-36/37/39-28
RIDADR: 2811 · UN 2811
WGK Germany: 3 · 3
RTECS: 350000 · SL0350000
F: 4.5 · 4.5
HazardClass: 4.1 · 4.1
PackingGroup: III
HS Code: 29089990 · 29089990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 67 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Hazard information

Hazards SummaryA moderate eye irritant; [RTECS] An irritant; Toxic by ingestion; [Sigma-Aldrich MSDS] See 4-Fluoro-2-nitrophenol and 2-Nitrophenol.

Hazard Classes and Categories · 2 items

Acute Tox. 4 (100%)

Serious eye damage/eye irritation - Category 2A-2B

Safety data

F: 4.5
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
rtecs: SL0350000
ridadr: UN 2811
hs_code: 29089990
risk_code: 22-36-41-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37/39-28
hazard_class: 4.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H312-H315-H332-H335-H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P305+P351+P338-P261-P280-P304+P340-P405-P501a

Chemistry & industry

Applications

Uses2,4-Dichloro-6-nitrophenol, a specific inhibitor of sulfotransferases, was used to reduce the neosynthesis of [3H] pregnenolone sulfate (Δ5PS) and [3H]dehydroepiandrosterone sulfate (DHEAS).

General DescriptionThe FT-Raman and FTIR spectra of 2,4-dichloro-6-nitrophenol (2,4-DC6NP) was studied.