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96937-45-0 molecular structure
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4-(hydroxymethyl)benzoic acid

ChemBase ID: 67379
Molecular Formular: C8H8O3
Molecular Mass: 152.14732
Monoisotopic Mass: 152.04734412
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CO)O
Canonical SMILES:
OCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H8O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2,(H,10,11)
InChIKey:
WWYFPDXEIFBNKE-UHFFFAOYSA-N

Cite this record

CBID:67379 http://www.chembase.cn/molecule-67379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(hydroxymethyl)benzoic acid
IUPAC Traditional name
p-hydroxymethyl benzoic acid
Synonyms
4-(Hydroxymethyl)benzoic acid
4-HYDROXYMETHYLBENZOIC ACID
4-(Hydroxymethyl)benzoic acid
4-Carboxybenzyl alcohol
HB Linker
4-羟甲基苯甲酸
4-(羟基甲基)苯甲酸
CAS Number
96937-45-0
3006-96-0
MDL Number
MFCD00017598
Beilstein Number
2690023
PubChem SID
24863906
162033114
24895717
24879526
PubChem CID
76360

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0631037  H Acceptors
H Donor LogD (pH = 5.5) -0.58552027 
LogD (pH = 7.4) -2.2582858  Log P 0.86347896 
Molar Refractivity 40.1301 cm3 Polarizability 15.133807 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
179-183°C expand Show data source
182-185 °C expand Show data source
182-185 °C(lit.) expand Show data source
Storage Condition
0°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
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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
98% 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
HOCH2C6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 382639 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 55616 external link
Other Notes
Linkage reagent for polyamide solid phase peptide synthesis1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Linker for solid-phase peptide synthesis, stable to TFA but cleaved by nucleophiles: J. Chem. Soc., Perkin 1, 538 (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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