Home > Compound List > Compound details
147624-13-3 molecular structure
click picture or here to close

3-fluoro-2-methylbenzaldehyde

ChemBase ID: 68572
Molecular Formular: C8H7FO
Molecular Mass: 138.1389832
Monoisotopic Mass: 138.04809306
SMILES and InChIs

SMILES:
C(=O)c1c(c(ccc1)F)C
Canonical SMILES:
O=Cc1cccc(c1C)F
InChI:
InChI=1S/C8H7FO/c1-6-7(5-10)3-2-4-8(6)9/h2-5H,1H3
InChIKey:
HSUCYMJBFHBMTB-UHFFFAOYSA-N

Cite this record

CBID:68572 http://www.chembase.cn/molecule-68572.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-2-methylbenzaldehyde
IUPAC Traditional name
3-fluoro-2-methylbenzaldehyde
Synonyms
3-Fluoro-2-methylbenzaldehyde
3-Fluoro-2-methylbenzaldehyde 98%
3-Fluoro-2-methylbenzaldehyde
3-氟-2-甲基苯甲醛
CAS Number
147624-13-3
MDL Number
MFCD00075256
PubChem SID
24861077
162034303
PubChem CID
2779235

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 2.3418715  LogD (pH = 7.4) 2.3418715 
Log P 2.3418715  Molar Refractivity 37.8996 cm3
Polarizability 13.661261 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
92-93 °C/20 mmHg(lit.) expand Show data source
92-93°C/20mm expand Show data source
Flash Point
177.8 °F expand Show data source
81 °C expand Show data source
Density
1.16 expand Show data source
1.16 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.526(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
FC6H3(CH3)CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 342521 external link
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle