3D Mol Similar

β-Hydroxy-α-thiobenzoylstyren

Iupac Name：1H-indole-3-carbaldehyde

CAS No.：487-89-8

Molecular Weight：145.15798

Introduction:

An antifungal. An Ergosterol Biosynthesis inhibitor

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1. Names and Identifiers

1.1 Name: β-Hydroxy-α-thiobenzoylstyren
1.2 Synonyms: (Z) 1,3-Diphenyl-3-thioxo-1-propen-1-ol (Z)-1,3-diphenyl-3-sulfanylprop-2-en-1-one (Z)-1,3-Diphenyl-3-thioxo-1-propen-1-ol (Z)-3-Hydroxy-1,3-diphenyl-propenethione 2-Propen-1-one, 3-mercapto-1,3-diphenyl- AC1NTGJK BCISFAAIAMNOIC-PTNGSMBKSA-N Chalcone, .beta.-mercapto- Monothio-dibenzoylmethan NSC102540 ZINC104078127

1.3 CAS No.: 487-89-8

1.4 CID: 10256

1.5 Molecular Formula: C₁₃H₁₁NO₄ (isomer)

1.6 Inchi: InChI=1S/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H

1.7 InChkey: OLNJUISKUQQNIM-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C=O

1.9 Isomers Smiles: C1=CC=C2C(=C1)C(=CN2)C=O

2. Properties

3.1 Melting point: 193-198℃

3.1 Refractive index: 1.4500 (estimate)

3.1 Flash Point: °C

3.1 Precise Quality: 145.05300

3.1 PSA: 32.86000

3.1 logP: 1.98040

3.1 Appearance: white to off white crystalline powder

3. Use and Manufacturing

4.1 Usage: An antifungal. An Ergosterol Biosynthesis inhibitor

4. Safety and Handling

5.1 Safety Statements: S24/25

5.1 Hazard Class: IRRITANT

5.1 WGK Germany: 3

5.1 RTECS: NL5993600

5.1 Safety: Safty information about?Voriconazole (CAS NO.137234-62-9) is:
Hazard Codes:?Xn
Risk Statements: 22-36/38?
R22:Harmful if swallowed.?
R36/38:Irritating to eyes and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36:Wear suitable protective clothing.

5.2 Specification: ?Voriconazole , its cas register number is 137234-62-9. It also can be called?Voriconazole [USAN:INN:BAN] ; (alphaR,betaS)-alpha-(2,4-Difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol ; 4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-,(alphaR,betaS)- ; DRG-0301 ; UK-109,496 ; UNII-JFU09I87TR ; VRC ; Vfend ; Voriconazole ; (R-(R*,S*))-alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-4-pyrimidineethanol ; 4-Pyrimidineethanol, alpha-(2,4-difluorophenyl)-5-fluoro-beta-methyl-alpha-(1H-1,2,4-triazol-1-ylmethyl)-, (R-(R*,S*))- . It is a?cyrstalline solid.

5.3 Toxicity: ??? The most common side effects associated with voriconazole(137234-62-9) include transient visual disturbances, fever, rash, vomiting, nausea, diarrhea, headache, sepsis, peripheral edema, abdominal pain, and respiratory disorder.This medication may also cause the skin to peel easily. It is best to apply lotion and/or coconut oil to help with this side effect.

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Computational chemical data

Molecular Weight：145.15798g/mol
Molecular Formula：C_₁₃H_₁₁NO_₄
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：145.052763847
Monoisotopic Mass：145.052763847
Complexity：158
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：1
Topological Polar Surface Area：32.9
Heavy Atom Count：11
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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Indole-3-carboxaldehyde CAS No.： 487-89-8