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3446-89-7 molecular structure
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4-(methylsulfanyl)benzaldehyde

ChemBase ID: 74274
Molecular Formular: C8H8OS
Molecular Mass: 152.21352
Monoisotopic Mass: 152.02958588
SMILES and InChIs

SMILES:
S(c1ccc(cc1)C=O)C
Canonical SMILES:
CSc1ccc(cc1)C=O
InChI:
InChI=1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
InChIKey:
QRVYABWJVXXOTN-UHFFFAOYSA-N

Cite this record

CBID:74274 http://www.chembase.cn/molecule-74274.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylsulfanyl)benzaldehyde
IUPAC Traditional name
4-(methylsulfanyl)benzaldehyde
Synonyms
4-Thioanisaldehyde
4-(Methylthio)benzaldehyde
P-METHYLMERCAPTOBENZALDEHYDE
4-(Methylmercapto)benzaldehyde
4-(Methylthio)benzaldehyde 98%
4-Formylthioanisole
4-(甲基硫代)苯甲醛
4-(甲基巯基)苯甲醛
4-(甲硫基)苯甲醛
CAS Number
3446-89-7
EC Number
222-365-7
MDL Number
MFCD00006948
Beilstein Number
636158
PubChem SID
24853354
162039193
PubChem CID
76985

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.3139653  LogD (pH = 7.4) 2.3139653 
Log P 2.3139653  Molar Refractivity 45.4009 cm3
Polarizability 17.108538 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
6°C expand Show data source
Boiling Point
118-121°C/5mm expand Show data source
86-90 °C/1 mmHg(lit.) expand Show data source
86-90°C/1mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.119 expand Show data source
1.144 expand Show data source
1.144 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.646 expand Show data source
1.6480 expand Show data source
n20/D 1.646(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
Toxic/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3SC6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05224587 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 222771 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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