CAS 946-31-6 2-Chloro-4,6-dinitrophenol (HCID 13681)

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Basic information

CAS: 946-31-6
Standard SMILES: O=[N+]([O-])c1cc(Cl)c(O)c([N+](=O)[O-])c1
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
Molecular formula: C6H3ClN2O5
Average molar mass: 218.55 g/mol
Monoisotopic mass: 217.97304888

Names & identifiers

Preferred name: 2-Chloro-4,6-dinitrophenol
IUPAC: 2-chloro-4,6-dinitrophenol
English name: 2-CHLORO-4,6-DINITROPHENOL
Molecular formula: C6H3ClN2O5
Molecular weight: 218.55

Names & synonyms

2-Chloro-4,6-dinitrophenolPhenol, 2-chloro-4,6-dinitro-NSC 3NSC 6072EINECS 213-419-0NSC 38993BRN 1980567AI3-14998DTXSID102415484-06-00-01386 (Beilstein Handbook Reference)RefChem:86217DTXCID40164039

Show more names

2-Chloro-4LABOTEST-BB LT000003512-Chlor-4,6-dinitrophenol2-Chloro-4,6-dinitrophenol 97%

213-419-0PCBCIXWBAPIVDV-UHFFFAOYSA-N946-31-66-CHLORO-2,4-DINITROPHENOLUSAF DO-602,4-Dinitro-6-chlorophenolC6H3ClN2O5MFCD00024234

Database identifiers

CAS: 946-31-6
PubChem CID: 13681
DTXSID: DTXSID10241548
ChEMBL: CHEMBL3347428
EC Number: 213-419-0
Nikkaji: J50.121B

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 112 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 250

Physicochemical properties

Melting point: 110 · 110-114 °C (lit.)
InChI: 1S/C6H3ClN2O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H
InChIKey: PCBCIXWBAPIVDV-UHFFFAOYSA-N
SMILES: Oc1c(Cl)cc(cc1[N+]([O-])=O)[N+]([O-])=O
CAS DataBase Reference: 946 · 946-31-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38

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: 2
rtecs: SK4200000
ridadr: UN 3335
hs_code: 2908990000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
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

Applications

Uses2-Chloro-4,6-dinitrophenol was used in identification of components in chemical waste water and in effluents from biological wastewater treatment plant using electrospray ionization and tandem mass spectrometry.

General Description2-Chloro-4,6-dinitrophenol was added as nitrogen, carbon and energy supplement in the culture medium of Rhodococcus erythropolis HL 24-1.