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626-18-6 molecular structure
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[3-(hydroxymethyl)phenyl]methanol

ChemBase ID: 148766
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
c1cc(cc(c1)CO)CO
Canonical SMILES:
OCc1cccc(c1)CO
InChI:
InChI=1S/C8H10O2/c9-5-7-2-1-3-8(4-7)6-10/h1-4,9-10H,5-6H2
InChIKey:
YWMLORGQOFONNT-UHFFFAOYSA-N

Cite this record

CBID:148766 http://www.chembase.cn/molecule-148766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(hydroxymethyl)phenyl]methanol
IUPAC Traditional name
1,3-benzenedimethanol
Synonyms
m-Xylene-α,α′-diol
1,3-Benzenedimethanol
1,3-Bis(hydroxymethyl)benzene
m-Xylene-alpha,alpha'-diol
间二甲苯-α,α′-二醇
1,3-苯二甲醇
CAS Number
626-18-6
EC Number
210-934-2
MDL Number
MFCD00004649
Beilstein Number
1562398
PubChem SID
24851768
162242941
PubChem CID
69374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.677481  H Acceptors
H Donor LogD (pH = 5.5) 0.43854627 
LogD (pH = 7.4) 0.43854627  Log P 0.43854627 
Molar Refractivity 39.6898 cm3 Polarizability 15.2356415 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-60 °C(lit.) expand Show data source
56-60°C expand Show data source
Boiling Point
154-159 °C/13 mmHg(lit.) expand Show data source
154-159°C/13mm expand Show data source
MSDS Link
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
Purity
98% expand Show data source
Linear Formula
C6H4(CH2OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 196533 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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