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2,2'-Methylene-bis (3,4,6-trichlorophenol)

CAT: 0286-M16860-01Size: 1 gDry Ice: NoHazardous: Yes
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CAS Number
70-30-4
Synonyms
Hexachlorophene; Hexide (tm) ; Nabac (tm) ; 3,3',5,5',6,6'-Hexachloro-2,2'-dihydroxydiphenylmethane
UN Code
UN2875
Pictogram
06 - Acute Toxicity; 09 - Environmental hazard
UDF Signal Word
Danger
MDL Number
MFCD00002171
Hazard Statement
H301 Toxic if swallowed; H311 Toxic in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation; H410 Very toxic to aquatic life with long-lasting effects.
DOT Name
Hexachlorophene
DOT Classification
Class 6.1
Packaging Group
PGIII
Precautions
P260 Do not breathe dust/fume/gas/mist/vapors/spray; P264 Wash skin thoroughly after handling; P270 Do not eat, drink, or smoke when using this product; P273 Avoid release to the environment; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

Hexachlorophene

Hexachlorophene is an organochlorine compound that is diphenylmethane in which each of the phenyl groups is substituted by chlorines at positions 2, 3, and 5, and by a hydroxy group at position 6. An antiseptic that is effective against Gram-positive organisms, it is used in soaps and creams for the treatment of various skin disorders. It is also used in agriculture as an acaricide and fungicide, but is not approved for such use within the European Union. It has a role as an acaricide, an antibacterial agent, an antiseptic drug and an antifungal agrochemical. It is a polyphenol, a trichlorobenzene and a bridged diphenyl fungicide.

CAS Number70-30-4
PubChem CID3598
IUPAC Name3,4,6-trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol
Molecular FormulaC13H6Cl6O2
Molecular Weight406.9
XLogP7.5
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity328
SMILES
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
InChIKey
ACGUYXCXAPNIKK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hexachlorophene
CAS: 70-30-4
CID: 3598
Formula: C13H6Cl6O2
MW: 406.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.9
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass405.846945
Monoisotopic Mass403.849896
Topological Polar Surface Area40.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity328
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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