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623-00-7 molecular structure
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4-bromobenzonitrile

ChemBase ID: 8807
Molecular Formular: C7H4BrN
Molecular Mass: 182.01736
Monoisotopic Mass: 180.95271113
SMILES and InChIs

SMILES:
c1c(ccc(c1)C#N)Br
Canonical SMILES:
N#Cc1ccc(cc1)Br
InChI:
InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
InChIKey:
HQSCPPCMBMFJJN-UHFFFAOYSA-N

Cite this record

CBID:8807 http://www.chembase.cn/molecule-8807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromobenzonitrile
IUPAC Traditional name
4-bromobenzonitrile
Synonyms
4-Bromobenzonitrile
4-Bromobenzonitrile 99+%
P-BROMOBENZONITRILE
4-Cyanobromobenzene
4-Bromobenzonitrile
4-溴苯甲腈
4-溴苄腈
CAS Number
623-00-7
EC Number
210-764-9
MDL Number
MFCD00001811
Beilstein Number
2041518
PubChem SID
24850036
24891868
160972114
PubChem CID
12162

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5980947  LogD (pH = 7.4) 2.5980947 
Log P 2.5980947  Molar Refractivity 39.4024 cm3
Polarizability 14.958254 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-115 °C expand Show data source
110-115 °C(lit.) expand Show data source
111-113°C expand Show data source
111-114°C expand Show data source
112 - 114°C expand Show data source
112-114°C expand Show data source
Boiling Point
235-237 °C(lit.) expand Show data source
235-237°C expand Show data source
235-237°C expand Show data source
Flash Point
130°C(266°F) expand Show data source
Density
1.562 expand Show data source
Hydrophobicity(logP)
2.438 expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Irritant expand Show data source
RTECS
D12460000 expand Show data source
DI2460000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3439 expand Show data source
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
20/21/22-36/37/38-52/53 expand Show data source
22 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H331-H312-H315-H319-H335-H402-H412 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3439 6.1/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
BrC6H4CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212323 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B58407 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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