(1-Isothiocyanatoethyl)benzene

HCID 20559

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Basic information

CAS: 24277-43-8
Standard SMILES: CC(N=C=S)c1ccccc1
InChIKey: QQCJPTVZIZVKEZ-UHFFFAOYSA-N
Molecular formula: C9H9NS
Average molar mass: 163.24 g/mol
Monoisotopic mass: 163.04557046

Names & identifiers

Preferred name: (1-Isothiocyanatoethyl)benzene
IUPAC: 1-isothiocyanatoethylbenzene
English name: 1-Phenylethyl isothiocyanate
Molecular formula: C9H9NS
Molecular weight: 163.24

Names & synonyms

(1-Isothiocyanatoethyl)benzenealpha-Methylbenzyl isothiocyanateDTXSID90947112RefChem:392239DTXCID101375378667-449-8679-466-81-Phenylethyl isothiocyanate4478-92-632393-32-11-isothiocyanatoethylbenzeneDL-alpha-Methylbenzyl isothiocyanate

Show more names

(+/-)-1-Phenylethyl isocyanate1-Phenethylisothiocyanate , 97%dl-à-methylbenzyl isothiocyanate(n)-1-phenylethyl isothiocyanate(+/-)-1-Phenylethyl isocyanate-97%(+/-)-1-Phenylethyl isothiocyanate(±)-1-Phenylethylisothiocyanate,97%DL-alpha-Methylbenzyl isothiocyanate,98%isothiocyanicacid,(alpha-methylbenzyl)ester

Benzene, (1-isothiocyanatoethyl)-MFCD00022061DL-.alpha.-Methylbenzyl isothiocyanate(r)-(-)-1-phenylethyl isothiocyanateL-alpha-Methylbenzyl isothiocyanate1-phenylethanisothiocyanateBenzene, (1-isothiocyanatoethyl)-, (A+/-)-NSC 221236

Database identifiers

CAS: 24277-43-8、24277-44-9、32393-32-1、4478-92-6
PubChem CID: 20559
DTXSID: DTXSID90947112
ChEMBL: CHEMBL2251720
EC Number: 667-449-8、679-466-8
Nikkaji: J41.500F

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Boiling point: 132 °C · 132 °C
Density: 1 · 1,06 g/cm3
refractive index: 1.581 · 1.5810
Flash point: 103 °C · 103°C
form: liquid
color: Clear, yellow
Sensitive: Moisture Sensitive
BRN: 2207685 · 2207685
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H302+H312+H332-H315
Precautionary statements: 280 · P280-P301+P312-P362+P364
Risk Statements: 23 · 23/24/25-36/37/38
Safety Statements: 27 · 27-28-36/37/39
RIDADR: 2810 · 2810
RTECS: 8800000 · NX8800000
Hazard Note: Harmful
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309099 · 29309099
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and Categories · 2 items

Eye Irrit. 2 (100%)

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Corr. 1B (100%)；Eye Dam. 1 (20%)；Acute Tox. 3 (20%)

Safety data

rtecs: NX8800000
ridadr: 2810
hs_code: 29309099
risk_code: 23/24/25-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_note: Harmful
safety_code: 27-28-36/37/39
hazard_class: 8
packing_group: III
Hazard statements: H319-H335-H302+H312+H332-H315
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P280-P301+P312-P362+P364