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622-95-7 molecular structure
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1-(bromomethyl)-4-chlorobenzene

ChemBase ID: 92101
Molecular Formular: C7H6BrCl
Molecular Mass: 205.47954
Monoisotopic Mass: 203.93413987
SMILES and InChIs

SMILES:
BrCc1ccc(cc1)Cl
Canonical SMILES:
BrCc1ccc(cc1)Cl
InChI:
InChI=1S/C7H6BrCl/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKey:
KQNBRMUBPRGXSL-UHFFFAOYSA-N

Cite this record

CBID:92101 http://www.chembase.cn/molecule-92101.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-chlorobenzene
IUPAC Traditional name
1-(bromomethyl)-4-chlorobenzene
Synonyms
4-Chlorobenzyl bromide
alpha-Bromo-4-chlorotoluene
4-Chlorobenzyl bromide 98%
4-Chlorobenzyl bromide
4-氯溴苄
4-氯苄溴
CAS Number
622-95-7
EC Number
210-760-7
MDL Number
MFCD00040714
Beilstein Number
606497
PubChem SID
24879785
162078799
PubChem CID
69329

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3500278  LogD (pH = 7.4) 3.3500278 
Log P 3.3500278  Molar Refractivity 43.7132 cm3
Polarizability 16.774954 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
46-51°C expand Show data source
46-52°C expand Show data source
48-52 °C(lit.) expand Show data source
Boiling Point
107-108°C/8mm expand Show data source
107-108°C/8mm expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
1759 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1759 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Linear Formula
ClC6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 558958 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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