CAS 23165-44-8 1-Butyl-4-isothiocyanatobenzene (HCID 141004)

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Basic information

CAS: 23165-44-8
Standard SMILES: CCCCc1ccc(N=C=S)cc1
InChIKey: PXVPXJHMTUKENZ-UHFFFAOYSA-N
Molecular formula: C11H13NS
Average molar mass: 191.29 g/mol
Monoisotopic mass: 191.07687042

Names & identifiers

Preferred name: 1-Butyl-4-isothiocyanatobenzene
IUPAC: 1-butyl-4-isothiocyanatobenzene
English name: 4-n-Butylphenyl isothiocyanate
Molecular formula: C11H13NS
Molecular weight: 191.29

Names & synonyms

1-Butyl-4-isothiocyanatobenzeneRefChem:43107823165-44-84-Butylphenyl isothiocyanate4-N-Butylphenyl IsothiocyanateBenzene, 1-butyl-4-isothiocyanato-4-ButylphenylisothiocyanateMFCD000411021-butyl-4-isothiocyanato-benzene4-n-butylphenylisothiocyanatep-butylphenyl isothiocyanate4-n-butylphenyl-isothiocyanate

Show more names

SCHEMBL1457664DTXSID801777444-Butylphenyl isothiocyate, 98%1-Butyl-4-isothiocyanatobenzene #Benzene,1-butyl-4-isothiocyanato-ALBB-013126STL197586AKOS001365801

Database identifiers

CAS: 23165-44-8
PubChem CID: 141004
DTXSID: DTXSID80177744
EC Number: 671-010-6
Nikkaji: J307.768C

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 177

Physicochemical properties

Boiling point: 150 °C · 150 °C
Density: 1.04 · 1.04
refractive index: 1.595 · 1.5950
Flash point: 150 · 150-154°C/14mm
storage temp.: -20 °C, · -20°C, stored under nitrogen
Specific Gravity: 1.04 · 1.04
Appearance: Colorless to light yellow Liquid
Sensitive: Moisture Sensitive
BRN: 2968088 · 2968088
CAS DataBase Reference: 23165 · 23165-44-8(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H314-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Risk Statements: 20 · 20/21/22-36/37/38

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

ridadr: 2810
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS05,GHS06
safety_code: 26-36/37/39
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H312-H314-H318-H331
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: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a