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4-Carbethoxy-Phenylisocyanate

CAT: 0286-C03250-01Size: 5 gDry Ice: NoHazardous: Yes
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CAT#:0286-C03250-01Size:5 g
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CAS Number
1205-06-7
UN Code
UN2928
Pictogram
05 - Corrosive; 06 - Acute Toxicity
UDF Signal Word
Danger
MDL Number
MFCD00002027
Hazard Statement
H301 Toxic if swallowed; H312 Harmful in contact with skin; H314 Causes severe skin burns and eye damage; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Toxic Solids, Corrosive, Organic, N.O.S.
DOT Classification
Class 6.1, 8
Packaging Group
PGIII
Precautions
P260 Do not breathe dust/fume/gas/mist/vapors/spray; P264 Wash skin thoroughly after handling; 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; P303+P361+P353 IF ON SKIN (or hair) : Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower; 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

Ethyl 4-isothiocyanatobenzoate
CAS Number1205-06-7
PubChem CID71003
IUPAC Nameethyl 4-isothiocyanatobenzoate
Molecular FormulaC10H9NO2S
Molecular Weight207.25
XLogP4.2
Topological Polar Surface Area70.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count14
Formal Charge0
Complexity241
SMILES
CCOC(=O)C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
InChIKey
MLOJHUCMCKBDLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 4-isothiocyanatobenzoate
CAS: 1205-06-7
CID: 71003
Formula: C10H9NO2S
MW: 207.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.25
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass207.03539970
Monoisotopic Mass207.03539970
Topological Polar Surface Area70.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity241
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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