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Methyl-4-cyanobenzoate 99%

CAT: 0286-M14695-01Size: 5 gDry Ice: NoHazardous: Yes
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CAT#:0286-M14695-01Size:5 g
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CAS Number
1129-35-7
Synonyms
4-Cyanobenzoic acid methyl ester
UN Code
UN3439
Pictogram
06 - Acute Toxicity; 07 - Irritant
UDF Signal Word
Danger
MDL Number
MFCD00001823
Hazard Statement
H301 Toxic 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
Nitriles, Solid, Toxic, N.O.S.
DOT Classification
Class 6.1
Packaging Group
PGIII
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; 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

Methyl 4-cyanobenzoate
CAS Number1129-35-7
PubChem CID70791
IUPAC Namemethyl 4-cyanobenzoate
Molecular FormulaC9H7NO2
Molecular Weight161.16
XLogP2
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity208
SMILES
COC(=O)C1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H7NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,1H3
InChIKey
KKZMIDYKRKGJHG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-cyanobenzoate
CAS: 1129-35-7
CID: 70791
Formula: C9H7NO2
MW: 161.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.16
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass161.047678466
Monoisotopic Mass161.047678466
Topological Polar Surface Area50.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity208
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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