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3- (p-Bromobenzoyl) propionic acid 99%

CAT: 0286-B18985-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0286-B18985-01Size:1 g
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CAS Number
6340-79-0
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00016563
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

3-(4-Bromobenzoyl)propionic acid
CAS Number6340-79-0
PubChem CID80646
IUPAC Name4-(4-bromophenyl)-4-oxobutanoic acid
Molecular FormulaC10H9BrO3
Molecular Weight257.08
XLogP2.1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity219
SMILES
C1=CC(=CC=C1C(=O)CCC(=O)O)Br
InChI
InChI=1S/C10H9BrO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
ZODFRCZNTXLDDW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Bromobenzoyl)propionic acid
CAS: 6340-79-0
CID: 80646
Formula: C10H9BrO3
MW: 257.08
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight257.08
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass255.97351
Monoisotopic Mass255.97351
Topological Polar Surface Area54.4 Ų
Heavy Atom Count14
Formal Charge0
Complexity219
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes