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Molecule
ID:69332
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3
InChIKey
UMFDLIXUUJMPSI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)O)C
Isomeric Smiles
c1(c(ccc(c1)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
8.310174
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1224189
LogD (pH = 7.4)
2.07309
Log P
2.123086
Molar Refractivity
39.4006
Polarizability
14.609723
Polar Surface Area
63.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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General Information
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RDKit
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JChem
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Commercial Catalog
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC name
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IUPAC Traditional name
Registration numbers
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Safety Information
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Product Information
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Physical Property
Related Proteins
Molecular Spectra
Molecule Details
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
OR0108
Maybridge
SB01762
Matrix Scientific
074806
Sigma Aldrich
423289
Chemik
CHB83531
Enamine
EN300-42470
Bide Pharmatech
BD10528
Alfa Aesar
B20472
A&J Pharmtech
AJA-O38677
Academic Data
PubChem
93576
Names and Identifiers
Synonyms
2-Methyl-5-nitrophenol
5-硝基邻甲酚
2-甲基-5-硝基苯酚
5-Nitro-o-cresol
2-Hydroxy-4-nitrotoluene
2-Methyl-5-nitrophenol
IUPAC name
2-methyl-5-nitrophenol
IUPAC Traditional name
phenol, 2-methyl-5-nitro-
Registration numbers
CAS Number
5428-54-6
MDL Number
MFCD00043909
EC Number
226-580-7
PubChem SID
24866484
162035059
PubChem CID
93576
Properties
Safety Information
Storage Warning
IRRITANT
Source
Toxic/Harmful
Source
MSDS Link
Download link
Source
Download link
Source
TSCA Listed
false
Source
是
Source
GHS Signal Word
Warning
Source
UN Number
2446
Source
UN2446
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
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Source
Hazard Class
6.1
Source
German water hazard class
3
Source
GHS Hazard statements
H315
-
H319
-
H335
Source
H311
-
H302
-
H332
-
H315
-
H319
-
H335
Source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
Source
Safety Statements
26
-
36
Source
26
-
36/37
Source
RID/ADR
UN 2446 6.1/PG 3
Source
Packing Group
3
Source
III
Source
Risk Statements
36/37/38
Source
20/21/22
-
36/37/38
Source
European Hazard Symbols
Irritant (Xi)
Source
Harmful (X)
Source
GHS Precautionary statements
P261
-
P305+P351+P338
Source
P280H-
P305+P351+P338
-
P309
-
P310
Source
Product Information
Purity
95+%
Source
97%
Source
98%
Source
95%
Source
Linear Formula
CH3C6H3(NO2)OH
Source
Physical Property
Boiling Point
180°C/15mm
Source
180°C/15mm
Source
Melting Point
111-115°C
Source
111-115 °C(lit.)
Source
114 - 115°C
Source
116-120°C
Source
Hydrophobicity(logP)
2.303
Source
Molecule Details
Sigma Aldrich
423289
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
Registration numbers
•
CAS Number
•
MDL Number
•
EC Number
•
PubChem SID
•
PubChem CID
Irritant (Xi)
Harmful (X)