4-Bromobenzoic Acid

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  • 586-76-5
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  • >98.0%(GC)(T)
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Catalog Number
ACM586765
Product Name
4-Bromobenzoic Acid
Structure
Structure
CAS
586-76-5
Category
Bromine Series
Description
4-bromobenzoic acid appears as colorless to red crystals. (NTP, 1992)
IUPAC Name
4-bromobenzoic acid
Molecular Weight
201.02
Molecular Formula
C7H5BrO2
Canonical SMILES
C1=CC(=CC=C1C(=O)O)Br
InChI
InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChI Key
TUXYZHVUPGXXQG-UHFFFAOYSA-N
Melting Point
255 °C
Solubility
2.98e-04 M
Appearance
White to Light yellow powder to crystal
Complexity
128
Covalently-Bonded Unit Count
1
EC Number
209-581-7
Exact Mass
199.94729g/mol
Formal Charge
0
Hazard Statements
H302 : Harmful if swallowed.H315 : Causes skin irritation.H319 : Causes serious eye irritation.
H-Bond Acceptor
2
H-Bond Donor
1
Heavy Atom Count
10
LogP
2.86 (LogP)
MDL Number
MFCD00002529
Monoisotopic Mass
199.94729g/mol
NSC Number
17582
Precautionary Statements
P501 : Dispose of contents/ container to an approved waste disposal plant.P270 : Do not eat, drink or smoke when using this product.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P312 + P330 : IF SWALLOWED: Call a POISON CENTER/doctor if you feel unwell. Rinse mouth.
Rotatable Bond Count
1
Signal Word
Warning
UNII
6992P6102O
Vapor Pressure
9.95e-06 mmHg
XLogP3
2.9
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