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611-20-1 molecular structure
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2-hydroxybenzonitrile

ChemBase ID: 69865
Molecular Formular: C7H5NO
Molecular Mass: 119.1207
Monoisotopic Mass: 119.03711379
SMILES and InChIs

SMILES:
C(#N)c1c(cccc1)O
Canonical SMILES:
N#Cc1ccccc1O
InChI:
InChI=1S/C7H5NO/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
InChIKey:
CHZCERSEMVWNHL-UHFFFAOYSA-N

Cite this record

CBID:69865 http://www.chembase.cn/molecule-69865.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxybenzonitrile
IUPAC Traditional name
O-cyanophenol
Synonyms
o-Hydroxybenzonitrile
o-CYANOPHENOL
2-Cyanophenol
2-Hydroxybenzonitrile
Salicylonitrile
2-Hydroxybenzonitrile
2-羟基苯甲腈
2-氰基苯酚
水杨腈
邻羟基苯甲腈
CAS Number
611-20-1
EC Number
210-259-3
MDL Number
MFCD00002145
Beilstein Number
1210029
PubChem SID
24848487
162035590
24878996
PubChem CID
11907

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.092803  H Acceptors
H Donor LogD (pH = 5.5) 1.524677 
LogD (pH = 7.4) 1.4462022  Log P 1.5257766 
Molar Refractivity 33.7605 cm3 Polarizability 12.761711 Å3
Polar Surface Area 44.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92-95 °C(lit.) expand Show data source
92-95°C expand Show data source
92-95°C expand Show data source
93-96 °C expand Show data source
Boiling Point
148-149°C/14mm expand Show data source
149 °C/14 mmHg(lit.) expand Show data source
149°C/14mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥99.0% (NT) expand Show data source
95+% 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
NCC6H4OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05222967 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 141038 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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