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2486-71-7 molecular structure
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4-amino-3-chlorobenzoic acid

ChemBase ID: 61628
Molecular Formular: C7H6ClNO2
Molecular Mass: 171.58104
Monoisotopic Mass: 171.00870612
SMILES and InChIs

SMILES:
C(=O)(c1ccc(c(c1)Cl)N)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)Cl)N
InChI:
InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey:
YIYBPEDZAUFQLO-UHFFFAOYSA-N

Cite this record

CBID:61628 http://www.chembase.cn/molecule-61628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-3-chlorobenzoic acid
IUPAC Traditional name
4-amino-3-chlorobenzoic acid
Synonyms
4-Amino-3-chlorobenzoic acid
4-Amino-3-chlorobenzoic acid
o-chloroaniline-p-carboxylic acid 4-amino-3-chlorobenzoic acid
4-氨基-3-氯苯甲酸
CAS Number
2486-71-7
EC Number
219-630-4
MDL Number
MFCD00460423
PubChem SID
162027369
PubChem CID
17211

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5716605  H Acceptors
H Donor LogD (pH = 5.5) 0.42888367 
LogD (pH = 7.4) -1.345376  Log P 1.4059474 
Molar Refractivity 42.8194 cm3 Polarizability 15.744652 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
224-229 °C expand Show data source
Hydrophobicity(logP)
1.818 expand Show data source
Storage Warning
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
26-36/37 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
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6ClNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 691445 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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