Home > Compound List > Compound details
42237-85-4 molecular structure
click picture or here to close

3-amino-5-bromobenzoic acid

ChemBase ID: 75475
Molecular Formular: C7H6BrNO2
Molecular Mass: 216.03204
Monoisotopic Mass: 214.95819044
SMILES and InChIs

SMILES:
O=C(c1cc(cc(c1)Br)N)O
Canonical SMILES:
Nc1cc(Br)cc(c1)C(=O)O
InChI:
InChI=1S/C7H6BrNO2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,9H2,(H,10,11)
InChIKey:
RQSXRGSPGHZKFT-UHFFFAOYSA-N

Cite this record

CBID:75475 http://www.chembase.cn/molecule-75475.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-5-bromobenzoic acid
IUPAC Traditional name
3-amino-5-bromobenzoic acid
Synonyms
3-amino-5-bromobenzoic acid
3-Amino-5-bromobenzoic acid 98%
3-Amino-5-bromobenzoic acid
3-氨基-5-溴苯甲酸
CAS Number
42237-85-4
MDL Number
MFCD00227745
PubChem SID
162040393
PubChem CID
11569604

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.6366477  H Acceptors
H Donor LogD (pH = 5.5) 0.6415651 
LogD (pH = 7.4) -1.1340395  Log P 1.5706553 
Molar Refractivity 45.6374 cm3 Polarizability 16.776281 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
217 - 221°C expand Show data source
217-221 °C expand Show data source
Hydrophobicity(logP)
1.968 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H6BrNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686425 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle