CAS 2131-64-8 Isothiocyanic acid, p-dimethylaminophenyl ester (HCID 75047)

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Basic information

CAS: 2131-64-8
Standard SMILES: CN(C)c1ccc(N=C=S)cc1
InChIKey: HRDJPEMAGYHSJR-UHFFFAOYSA-N
Molecular formula: C9H10N2S
Average molar mass: 178.26 g/mol
Monoisotopic mass: 178.05646932

Names & identifiers

Preferred name: Isothiocyanic acid, p-dimethylaminophenyl ester
IUPAC: 4-isothiocyanato-N,N-dimethylaniline
English name: 4-(Dimethylamino)phenyl isothiocyanate
Molecular formula: C9H10N2S
Molecular weight: 178.25

Names & synonyms

2131-64-84-Isothiocyanato-N,N-dimethylaniline4-(N,N-Dimethylamino)phenyl isothiocyanatep-(Dimethylamino)phenyl isothiocyanateBenzenamine, 4-isothiocyanato-N,N-dimethyl-TL 1106Isothiocyanic acid, p-dimethylaminophenyl esterNSC 196179p-(N-Dimethylamino)phenyl isothiocyanateEINECS 218-360-4BRN 0388270DTXSID60175581

Show more names

tl1106N,N-Dimethyl-4-isothiocyanatoanilinePhenylisothiocyanate, 4-dimethylamino(4-ISOTHIOCYANATO-PHENYL)-DIMETHYL-AMINE4-Isothiocyanato-N,N-dimethylbenzenamine4-(Dimethylamino)phenyl isothiocyate, 98%

4-13-00-00173 (Beilstein Handbook Reference)RefChem:792372DTXCID3098072Benzenamine, 4-isothiocyanato-N,N-dimethyl-(9CI)218-360-4InChI=1/C9H10N2S/c1-11(2)9-5-3-8(4-6-9)10-7-12/h3-6H,1-2H4-(Dimethylamino)phenyl isothiocyanate4-dimethylaminophenyl isothiocyanate

Database identifiers

CAS: 2131-64-8

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 47.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 69 °C · 69 °C
Boiling point: 152 °C · 152 °C
Density: 1.1355 · 1.1355 (rough estimate)
refractive index: 1.53 · 1.5300 (estimate)
Flash point: 152 °C/6mm · 152°C/6mm
storage temp.: Keep Cold
pka: 3.88 · 3.88±0.12(Predicted)
Water Solubility: 13.37 mg/L · 13.37mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 388270 · 388270
CAS DataBase Reference: 2131 · 2131-64-8(CAS DataBase Reference)
FDA UNII: 7 HG6CE5JMA · 7HG6CE5JMA
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Warning
Hazard statements: 300 · H300-H310-H314-H318-H330
Precautionary statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (13.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P272, P280, P284, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (13.3%)

Safety data

rtecs: NX8500000
ridadr: 2811
hs_code: 2930909899
risk_code: 23/24/25-36/37/38
Signal word: Warning
Symbol(GHS): GHS05,GHS06
hazard_code: Xi,T
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 6.1
packing_group: II
Hazard statements: H300-H310-H314-H318-H330
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Precautionary statements: P301+P310a-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501a