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Benzoyl isothiocyanate
SpectraBase Compound ID LGMXaNKysa0
InChI InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey CPEKAXYCDKETEN-UHFFFAOYSA-N
Mol Weight 163.19 g/mol
Molecular Formula C8H5NOS
Exact Mass 163.009185 g/mol

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

Attenuated Total Reflectance Infrared (ATR-IR) Spectrum

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SpectraBase Spectrum ID 4plb5448KJu
Name Benzoyl isothiocyanate
Source of Sample TCI Chemicals India Pvt. Ltd.
Catalog Number I0501
Lot Number 3BGIG-KK
Accessory DuraSample IR #145404C7
Acquisition Mode double sided, forward-backward
Actual Signal Gain 16
Actual Signal Gain 2nd Channel 1
Additional Data Treatment 1
Analog Signal 1 0.270585
Analog Signal 2 0
Aperture Setting 6 mm
Apodization Function Norton-Beer, medium
Background Measurement Channel Sample Compartment
Background Peak Amplitude 2nd Channel 1
Background Peak Location 2nd Channel 1
Background Rotations 32
Background Scans 32
Background Scans or Time Scans
Backward Peak Amplitude -1342
Backward Peak Location 7370
Beam Splitter Setting KBr
CAS Registry Number 532-55-8
Color Properties Dark yellow
Container ID C-010427
Copyright Copyright © 2018-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Point Format 1
Delay Before Measurement 1 s
Detector Setting RT-DLaTGS [Internal]
End Frequency Limit for File 340
External Synchronization Off
Focal Length 100
Formula C8H5NOS
Frequency of First Point 3998.31 cm⁻¹
Frequency of Last Point 339.461 cm⁻¹
High Folding Limit 15800.4
High Frequency Limit 8000 cm⁻¹
High Pass Filter 0
InChI InChI=1S/C8H5NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h1-5H
InChIKey CPEKAXYCDKETEN-UHFFFAOYSA-N
Instrument Name Bruker Tensor 27 FT-IR
Laser Wavenumber 15800.4 cm⁻¹
Low Folding Limit 0
Low Frequency Limit 0
Low Pass Filter 10
Measurement Channel Sample Compartment
Non Linearity Correction 0
Number of Points 3795
Number of Sample Scans 32
Optical Filter Setting Open
Peak Amplitude -1375
Peak Amplitude 2nd Channel 1
Peak Location 7365
Peak Location 2nd Channel 1
Phase Correction Mode Mertz
Phase Resolution 8
Physical State Liquid
Preamplifier Gain 3
Preamplifier Gain Background 0
Purity >97.0%
Relative Humidity Interferometer 10 %
Resolution 4
SKU I0501-5G
SMILES c1ccccc1C(N=C=S)=O
Sample Rotations 32
Sample Scans or Time Scans
Sample Spacing Divisor 1
Sample Spacing Multiplicator 1
Scan Time 27.302 s
Scanner Temperature 29.6 °C
Scanner Velocity 10 kHz
Signal Gain, Background automatic
Signal Gain, Sample automatic
Source of Spectrum Bio-Rad Laboratories, Inc.
Start Frequency Limit for File 4000 cm⁻¹
Synonyms Isothiocyanic acid benzoyl ester
Technique ATR-Neat
Zero Filling Factor 4