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57772-50-6 molecular structure
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(2-amino-3-methylphenyl)methanol

ChemBase ID: 140093
Molecular Formular: C8H11NO
Molecular Mass: 137.17904
Monoisotopic Mass: 137.08406398
SMILES and InChIs

SMILES:
Cc1cccc(c1N)CO
Canonical SMILES:
OCc1cccc(c1N)C
InChI:
InChI=1S/C8H11NO/c1-6-3-2-4-7(5-10)8(6)9/h2-4,10H,5,9H2,1H3
InChIKey:
FWTCWZZOKOBJIR-UHFFFAOYSA-N

Cite this record

CBID:140093 http://www.chembase.cn/molecule-140093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-amino-3-methylphenyl)methanol
IUPAC Traditional name
(2-amino-3-methylphenyl)methanol
Synonyms
2-Amino-3-methylbenzyl alcohol
2-氨基-3-甲基苯甲醇
CAS Number
57772-50-6
MDL Number
MFCD00075027
PubChem SID
162234337
24860062
PubChem CID
577176

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
334197 external link Add to cart Please log in.
Data Source Data ID
PubChem 577176 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.02463  H Acceptors
H Donor LogD (pH = 5.5) 0.88688713 
LogD (pH = 7.4) 0.8903472  Log P 0.89039147 
Molar Refractivity 42.6155 cm3 Polarizability 15.688669 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
67-69 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
H2NC6H3(CH3)CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 334197 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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