Molfinder
Home
Support
About Us
Data Source
Statistics
Blogs
Molecule
ID:6928
Structure
Similarity
Functional Group
Text
General Information
Structure
Loading...
Molecular Formula
C₇H₄BrNO
Molecular Mass
198.01676
Exact Mass
196.94762575
Charge
0
InChI
InChI=1S/C7H4BrNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
InChIKey
PVCONXMDUZOPJH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)ccc1O
Isomeric Smiles
c1(ccc(c(c1)C#N)O)Br
Calculated Properties
JChem
Acid pKa
7.660912
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2915635
LogD (pH = 7.4)
2.1064165
Log P
2.2945292
Molar Refractivity
41.3833
Polarizability
15.654668
Polar Surface Area
44.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC name
•
Synonyms
•
IUPAC Traditional name
Registration numbers
Properties
•
Safety Information
•
Physical Property
•
Product Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR9598
Matrix Scientific
001767
Sigma Aldrich
697184
Chemik
CHB27361
Enamine
EN300-106815
Bide Pharmatech
BD10254
A&J Pharmtech
AJA-O3836
Academic Data
PubChem
2757014
Names and Identifiers
IUPAC name
5-bromo-2-hydroxybenzonitrile
Synonyms
5-Bromo-2-hydroxybenzonitrile
4-Bromo-2-cyanophenol
2-Hydroxy-5-bromobenzonitrile
5-溴-2-羟基苯甲腈
5-Bromo-2-hydroxybenzonitrile
IUPAC Traditional name
5-bromo-2-hydroxybenzonitrile
Registration numbers
CAS Number
40530-18-5
MDL Number
MFCD00143428
PubChem SID
160970235
PubChem CID
2757014
EC Number
254-958-1
Properties
Safety Information
Storage Warning
IRRITANT, IRRITANT-HARMFUL
Source
Harmful/Irritant/Light Sensitive/Store under Argon
Source
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
GHS Signal Word
Warning
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
European Hazard Symbols
Harmful (Xn)
Source
GHS Hazard statements
H302
-
H319
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
German water hazard class
3
Source
GHS Precautionary statements
P305+P351+P338
Source
Risk Statements
22
Source
Physical Property
Melting Point
160-162°CC
Source
158-163°C
Source
158-163 °C
Source
Hydrophobicity(logP)
2.464
Source
Product Information
Purity
98%
Source
97%
Source
95%
Source
Empirical Formula (Hill Notation)
C7H4BrNO
Source
Molecule Details
Sigma Aldrich
697184
Packaging
1, 5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
PubChem SID
•
PubChem CID
•
EC Number
Harmful (Xn)