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1-Phenyl-1-Heptyne

CAT: 0286-P12450Size: 10 gDry Ice: NoHazardous: No
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CAT#:0286-P12450Size:10 g
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CAS Number
14374-45-9
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00041653
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled.
Precautions
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

1-Heptyn-1-ylbenzene
CAS Number14374-45-9
PubChem CID84397
IUPAC Namehept-1-ynylbenzene
Molecular FormulaC13H16
Molecular Weight172.27
XLogP4.7
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity173
SMILES
CCCCCC#CC1=CC=CC=C1
InChI
InChI=1S/C13H16/c1-2-3-4-5-7-10-13-11-8-6-9-12-13/h6,8-9,11-12H,2-5H2,1H3
InChIKey
MDKGOJZZRHBMQU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Heptyn-1-ylbenzene
CAS: 14374-45-9
CID: 84397
Formula: C13H16
MW: 172.27
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.27
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count4
Exact Mass172.125200510
Monoisotopic Mass172.125200510
Topological Polar Surface Area0 Ų
Heavy Atom Count13
Formal Charge0
Complexity173
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

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