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876-03-9 molecular structure
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3-(aminomethyl)benzoic acid hydrochloride

ChemBase ID: 68980
Molecular Formular: C8H10ClNO2
Molecular Mass: 187.6235
Monoisotopic Mass: 187.04000625
SMILES and InChIs

SMILES:
C(=O)(c1cc(ccc1)CN)O.Cl
Canonical SMILES:
NCc1cccc(c1)C(=O)O.Cl
InChI:
InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
InChIKey:
SJCCOASSOPUHEN-UHFFFAOYSA-N

Cite this record

CBID:68980 http://www.chembase.cn/molecule-68980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(aminomethyl)benzoic acid hydrochloride
IUPAC Traditional name
3-(aminomethyl)benzoic acid hydrochloride
Synonyms
3-(aminomethyl)benzoic acid hydrochloride
3-(Aminomethyl)benzoic acid hydrochloride
3-Carboxybenzylamine hydrochloride
3-(Aminomethyl)benzoic acid hydrochloride 95%
3-Aminomethylbenzoic acid hydrochloride
3-(氨甲基)苯甲酸 盐酸盐
CAS Number
876-03-9
2393-20-6
MDL Number
MFCD03791117
Beilstein Number
3697656
PubChem SID
162034710
24889809
PubChem CID
16218772

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7780583  H Acceptors
H Donor LogD (pH = 5.5) -1.5125277 
LogD (pH = 7.4) -1.509038  Log P -1.5072261 
Molar Refractivity 41.7876 cm3 Polarizability 16.016212 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
229 - 231°C expand Show data source
Hydrophobicity(logP)
-1.433 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H9NO2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 93161 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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