Heptane, 1-isothiocyanato-

HCID 78152CAS 4426-83-9

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCN=C=S
InChIKey: LIPUQNPCPLDDBO-UHFFFAOYSA-N
Molecular formula: C8H15NS
Average molar mass: 157.28 g/mol
Monoisotopic mass: 157.09252048

Names & identifiers

Preferred name: Heptane, 1-isothiocyanato-
IUPAC: 1-isothiocyanatoheptane
English name: Heptyl isothiocyanate
Molecular formula: C8H15NS
Molecular weight: 157.28

Names & synonyms

Heptyl isothiocyanate4426-83-9Heptane, 1-isothiocyanato-EINECS 224-610-3AI3-28262DTXSID5063449RefChem:783655DTXCID1040299224-610-31-IsothiocyanatoheptaneHeptylisothiocyanate1-heptyl isothiocyanate

Show more names

1-isothiocyanato-heptanHeptyl isothiocyate, 98%HEPTYL ISOTHIOCYANATE 98%Heptyl isothiocyanate,97%Isothiocyanic acid heptyl

n-Heptyl isothiocyanaten-heptylisothiocyanateMFCD000411381-Isothiocyanatoheptane #SCHEMBL330703CHEMBL2285739AKOS003352784LS-13491

Database identifiers

CAS: 4426-83-9
PubChem CID: 78152
DTXSID: DTXSID5063449
ChEMBL: CHEMBL2285739
EC Number: 224-610-3
Nikkaji: J1.262I

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 10
Formal charge: 0
Complexity: 106

Physicochemical properties

Boiling point: 235 °C · 235 °C
Density: 0.91 · 0.91
refractive index: 1.4905 · 1.4905-1.4925
Flash point: 106 °C · 106 °C
Specific Gravity: 0.92 · 0.92
Sensitive: Moisture Sensitive
BRN: 1754818 · 1754818
LogP: 4.191 · 4.191 (est)
CAS DataBase Reference: 4426 · 4426-83-9(CAS DataBase Reference)
EPA Substance Registry System: 1 · Heptane, 1-isothiocyanato- (4426-83-9)
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
Hazard Codes: Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26
RIDADR: 2810 · 2810
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: II
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 · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, 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, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
ridadr: 2810
hs_code: 29309099
risk_code: 36/37/38-20/21/22
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xn
safety_code: 36/37/39-26
hazard_class: 6.1
packing_group: II
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