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873-75-6 molecular structure
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(4-bromophenyl)methanol

ChemBase ID: 2535
Molecular Formular: C7H7BrO
Molecular Mass: 187.03388
Monoisotopic Mass: 185.96802684
SMILES and InChIs

SMILES:
OCc1ccc(Br)cc1
Canonical SMILES:
OCc1ccc(cc1)Br
InChI:
InChI=1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey:
VEDDBHYQWFOITD-UHFFFAOYSA-N

Cite this record

CBID:2535 http://www.chembase.cn/molecule-2535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-bromophenyl)methanol
IUPAC Traditional name
para-bromobenzyl alcohol
Synonyms
4-Bromobenzyl alcohol 98%
Para-Bromobenzyl Alcohol
p-BROMOBENZYL ALCOHOL
4-Bromobenzyl alcohol
(4-Bromophenyl)methanol
4-溴苄醇
CAS Number
873-75-6
EC Number
212-851-7
MDL Number
MFCD00004650
Beilstein Number
1931620
PubChem SID
24851248
46507455
24850087
160965985
PubChem CID
70119

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 14.975241  H Acceptors
H Donor LogD (pH = 5.5) 1.9746487 
LogD (pH = 7.4) 1.9746487  Log P 1.9746487 
Molar Refractivity 40.4967 cm3 Polarizability 15.595116 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 2.01  LOG S -1.79 
Solubility (Water) 3.01e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
2.2 mg/mL at 20 oC [BEILSTEIN] expand Show data source
Melting Point
75-77 °C(lit.) expand Show data source
76-78°C expand Show data source
76-79°C expand Show data source
77-79 °C expand Show data source
Storage Warning
Irritant 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... ALOX12(239), ALOX15(246) expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% 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
BrC6H4CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215351 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB02822 external link
Drug information: experimental
Sigma Aldrich - 187054 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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