88-88-0|Picryl chloride|picryl chloride|2,4,6-Trinitrochlorobenzene|2-chloro-1,3,5...

2D 3D Down Zoom

2-chloro-1,3,5-trinitrobenzene: ChemBase ID: 128981; Molecular Formular: C6H2ClN3O6; Molecular Mass: 247.54958; Monoisotopic Mass: 246.96321248
SMILES and InChIs

SMILES:
c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C6H2ClN3O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H
InChIKey:
HJRJRUMKQCMYDL-UHFFFAOYSA-N
Cite this record CBID:128981 http://www.chembase.cn/molecule-128981.html

NAMES AND DATABASE IDS

Names Database IDs

IUPAC name

2-chloro-1,3,5-trinitrobenzene

IUPAC Traditional name

picryl chloride

Synonyms

2,4,6-Trinitrochlorobenzene

Picryl chloride

2-Chloro-1,3,5-trinitrobenzene

2,4,6-三硝基氯苯

2-氯-1,3,5-三硝基苯

CAS Number

88-88-0

EC Number

201-864-3

MDL Number

MFCD00036216

Beilstein Number

1588666

PubChem SID

24887508

162223283

PubChem CID

6953

Wikipedia Title

Picryl_chloride

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

Data Source	Data ID
Sigma Aldrich	79874
PubChem	6953
Wikipedia	Picryl_chloride

Data Source

Data ID

Price

Sigma Aldrich

79874

Please log in.

Data Source	Data ID
PubChem	6953
Wikipedia	Picryl_chloride

CALCULATED PROPERTIES

JChem

Acid pKa	15.425122	H Acceptors	6
H Donor	0	LogD (pH = 5.5)	2.397243
LogD (pH = 7.4)	2.397243	Log P	2.397243
Molar Refractivity	52.8369 cm³	Polarizability	18.426428 Å³
Polar Surface Area	137.46 Å²	Rotatable Bonds	3
Lipinski's Rule of Five	true

PROPERTIES

Safety Information Product Information Bioassay(PubChem)

RTECS

CZ1225900

Show data source

European Hazard Symbols

Explosive (E)	Show data source Sigma Aldrich - 79874
Nature polluting (N)	Show data source Sigma Aldrich - 79874
Highly toxic (T+)	Show data source Sigma Aldrich - 79874

UN Number

0155; 3365 (wetted)	Show data source Wikipedia.org - Picryl_chloride
3365	Show data source Sigma Aldrich - 79874

MSDS Link

Download

Show data source

German water hazard class

2	Show data source Sigma Aldrich - 79874

Hazard Class

4.1	Show data source Sigma Aldrich - 79874

Packing Group

1	Show data source Sigma Aldrich - 79874

Risk Statements

2-26/27/28-50/53	Show data source Sigma Aldrich - 79874
R2 R26/27/28 R50/53	Show data source Wikipedia.org - Picryl_chloride

Safety Statements

28-36/37-45-60-61	Show data source Sigma Aldrich - 79874
S28 S35 S36/37 S45 S60 S61	Show data source Wikipedia.org - Picryl_chloride

GHS Pictograms

	Show data source Sigma Aldrich - 79874
	Show data source Sigma Aldrich - 79874
	Show data source Sigma Aldrich - 79874

GHS Signal Word

Danger

Show data source

Explosive Velocity

7,200 m/s

Show data source

GHS Hazard statements

H201-H300-H310-H330-H410

Show data source

GHS Precautionary statements

P260-P264-P273-P280-P284-P301 + P310

Show data source

Personal Protective Equipment

Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Show data source

RID/ADR

UN 3365 4.1/PG 1

Show data source

Purity

≥98.0% (HPLC)

Show data source

Empirical Formula (Hill Notation)

C6H2ClN3O6

Show data source