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22832-87-7 structure

MICONAZOLE NITRATE

Iupac Name:1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole;nitric acid
CAS No.:22832-87-7
EINECS(EC#): 245-256-6
Molecular Weight:479.135
Molecular Formula:C18H15Cl4N3O4 (isomer)
1. Names and Identifiers
1.1 Synonyms

-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole 1-(2,4-Dichloro-&beta 1-[2-(2,4-Dichlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole Nitrate Aflorix Brentan Daktar Ecobi Florid Hi-Pick Micatin Miconal Micotef monistat-Derm Vodol

1.2 Inchi
InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)
1.3 InChkey
MCCACAIVAXEFAL-UHFFFAOYSA-N
1.4 Canonical Smiles
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-]
2. 3D Conformer
3. Properties
3.1 Appearance
White crystal powder
3.2 Density
1.451
3.3 Boiling Point
555.1 °C at 760 mmHg
3.4 Flash Point
289.5 °C
3.5 HS Code
2933990090
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
22-43
4.3 Safety Statements
36/37
4.4 Safety

Hazard Codes:?HarmfulXn
Risk Statements: 22-43-40?
R22:Harmful if swallowed.?
R43:May cause sensitization by skin contact.?
R40:Limited evidence of a carcinogenic effect.
Safety Statements: 36/37?
S36/37:Wear suitable protective clothing and gloves.
RIDADR: 3249
WGK Germany :3
RTECS: NI4771000
HazardClass: 6.1(b)
PackingGroup: III

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral > 160mg/kg (160mg/kg) ? Chemotherapy Vol. 17(6), Pg. 392, 1972.
guinea pig LD50 oral 276mg/kg (276mg/kg) ? Chemotherapy Vol. 17(6), Pg. 392, 1972.
mouse LD50 intraperitoneal 480mg/kg (480mg/kg) ? Drugs in Japan Vol. 6, Pg. 809, 1982.
mouse LD50 intravenous 28mg/kg (28mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 181, 1980.
mouse LD50 oral 578mg/kg (578mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Chemotherapy Vol. 17(6), Pg. 392, 1972.
mouse LD50 subcutaneous > 5gm/kg (5000mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 7, Pg. 353, 1976.
rat LD50 intraperitoneal 1060mg/kg (1060mg/kg) ? Drugs in Japan Vol. 6, Pg. 809, 1982.
rat LD50 intravenous 14700ug/kg (14.7mg/kg) ? Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 11, Pg. 181, 1980.
rat LD50 oral 920mg/kg (920mg/kg) ? Drugs in Japan Vol. 6, Pg. 809, 1982.
rat LD50 subcutaneous > 5gm/kg (5000mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH
Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 7, Pg. 353, 1976.

4.6 PackingGroup
III
4.7 Transport
3249
4.8 Specification

?Miconazole nitrate , its cas register number is 22832-87-7. It also can be called 1-(2,4-Dichloro-beta-[(2,4-dichlorobenzyl)oxy]phenethyl)imidazole nitrate ;?1H-Imidazole, 1-(2-(2,4-dichlorophenyl)-2-((2,4-dichlorophenyl)methoxy)ethyl)-, mononitrate ; Imidazole, 1-(2,4-dichloro-beta-((2,4-dichlorobenzyl)oxy)phenethyl)-, mononitrate ;? (+-)-Miconazole nitrate .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:479.135g/mol
  • Molecular Formula:C18H15Cl4N3O4
  • Compound Is Canonicalized:True
  • Exact Mass:478.979
  • Monoisotopic Mass:476.982
  • Complexity:441
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:93.1A^2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccB7OAAHAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgIECAAADBbhmiY9kJcMVACh AjBnZQACgC0xF6AJyAAYOoiKbiKBuxmXMAAswAOYqCeQwKAOBAAAAACBAAAIAAAAAQIAAAAAAAAA AA==
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