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73401-74-8 molecular structure
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2-[4-(hydroxymethyl)phenyl]acetic acid

ChemBase ID: 89489
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
O=C(Cc1ccc(cc1)CO)O
Canonical SMILES:
OCc1ccc(cc1)CC(=O)O
InChI:
InChI=1S/C9H10O3/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKey:
FWZBPBKAANKOJQ-UHFFFAOYSA-N

Cite this record

CBID:89489 http://www.chembase.cn/molecule-89489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(hydroxymethyl)phenyl]acetic acid
IUPAC Traditional name
[4-(hydroxymethyl)phenyl]acetic acid
Synonyms
4-(Hydroxymethyl)phenylacetic acid
4-(Carboxymethyl)benzyl alcohol
4-(Hydroxymethyl)phenylacetic acid 98%
4-(羟甲基)苯醋酸
CAS Number
73401-74-8
MDL Number
MFCD00065692
PubChem SID
162076369
24881002
PubChem CID
3283498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3283498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.284482  H Acceptors
H Donor LogD (pH = 5.5) -0.39543775 
LogD (pH = 7.4) -2.1305928  Log P 0.8436443 
Molar Refractivity 44.1815 cm3 Polarizability 16.99113 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
131-134 °C(lit.) expand Show data source
131-134°C expand Show data source
131-134°C expand Show data source
Storage Warning
Irritant 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 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
HOCH2C6H4CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579610 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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