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626-15-3 molecular structure
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1,3-bis(bromomethyl)benzene

ChemBase ID: 83423
Molecular Formular: C8H8Br2
Molecular Mass: 263.95712
Monoisotopic Mass: 261.89927426
SMILES and InChIs

SMILES:
BrCc1cccc(c1)CBr
Canonical SMILES:
BrCc1cccc(c1)CBr
InChI:
InChI=1S/C8H8Br2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6H2
InChIKey:
OXHOPZLBSSTTBU-UHFFFAOYSA-N

Cite this record

CBID:83423 http://www.chembase.cn/molecule-83423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-bis(bromomethyl)benzene
IUPAC Traditional name
benzene, 1,3-bis(bromomethyl)-
Synonyms
m-Xylylene dibromide
alpha,alpha'-Dibromo-m-xylene
1,3-Bis(bromomethyl)benzene
1,3-Bis(bromomethyl)benzene
α,α′-Dibromo-m-xylene
m-Xylylene dibromide
1,3-二(溴甲基)苯
二溴间二甲苯
α,α′-二溴-间二甲苯
间二溴苄
CAS Number
626-15-3
EC Number
210-931-6
MDL Number
MFCD00000178
Beilstein Number
971085
PubChem SID
162070541
24861241
24861239
24847686
PubChem CID
69373

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5187206  LogD (pH = 7.4) 3.5187206 
Log P 3.5187206  Molar Refractivity 51.7588 cm3
Polarizability 19.559984 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)
Solubility
dioxane: soluble0.1 g/mL, clear, colorless expand Show data source
Melting Point
74-76°C expand Show data source
74-77 °C expand Show data source
74-77 °C(lit.) expand Show data source
74-77°C expand Show data source
76-77 °C expand Show data source
Boiling Point
135-140 °C/20 mmHg(lit.) expand Show data source
Storage Warning
Toxic/Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3448 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 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
H314-H318 expand Show data source
H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3448 6.1/PG 2 expand Show data source
Purity
≥95.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Linear Formula
C6H4(CH2Br)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 125911 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reductive coupling has been used in a relatively high-yielding route to [2,2]-m-cyclophanes: Chem. Lett., 13 (1989); J. Chem. Soc. Perkin 1, 2029 (1991).
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PATENTS

PATENTS

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INTERNET

INTERNET

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