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13037-60-0 molecular structure
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1-bromo-2-isothiocyanatobenzene

ChemBase ID: 7915
Molecular Formular: C7H4BrNS
Molecular Mass: 214.08236
Monoisotopic Mass: 212.92478213
SMILES and InChIs

SMILES:
c1ccc(c(c1)N=C=S)Br
Canonical SMILES:
S=C=Nc1ccccc1Br
InChI:
InChI=1S/C7H4BrNS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
InChIKey:
PAFORXDSYWMYGP-UHFFFAOYSA-N

Cite this record

CBID:7915 http://www.chembase.cn/molecule-7915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-isothiocyanatobenzene
IUPAC Traditional name
1-bromo-2-isothiocyanatobenzene
Synonyms
2-Bromophenyl isothiocyanate
2-Bromophenyl isothiocyanate
2-溴苯基异硫氰酸酯
2-溴苯基 异硫氰酸酯
CAS Number
13037-60-0
EC Number
000-000-0
MDL Number
MFCD00004799
Beilstein Number
2802536
PubChem SID
24855297
160971222
PubChem CID
611654

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7638233  LogD (pH = 7.4) 3.7638237 
Log P 3.7638237  Molar Refractivity 50.7437 cm3
Polarizability 18.765219 Å3 Polar Surface Area 12.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
20°C expand Show data source
Boiling Point
256-257°C expand Show data source
257 °C/770 mmHg(lit.) expand Show data source
257°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.591 expand Show data source
1.591 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.6843 expand Show data source
n20/D 1.6843(lit.) expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, LACHRYMATOR, TOXIC, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2922 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
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-34 expand Show data source
20/21/22-36/37/38-42 expand Show data source
Safety Statements
22-26-36/37-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H334-H335 expand Show data source
H331-H302-H312-H314-H318 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P342 + P311 expand Show data source
P280-P303+P361+P353-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
BrC6H4NCS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 253154 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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