Hexyl isothiocyanate (HCID 78120)

이름 및 식별자

우선 이름: Hexyl isothiocyanate
IUPAC: 1-isothiocyanatohexane
영어명: HEXYL ISOTHIOCYANATE
분자식: C7H13NS
분자량: 143.25

이름 및 동의어

Hexyl isothiocyanate1-Isothiocyanatohexane1-Hexyl isothiocyanateHexane, 1-isothiocyanato-Isothiocyanic acid, hexyl esterCCRIS 7549UNII-2S7C3GA0Z52S7C3GA0Z51-Isothiocyanato-hexaneEINECS 224-549-2FEMA NO. 4422HEXYL ISOTHIOCYANATE, 1-

이름 더 보기

Hexyl isothiocyanate 95%n-Hexyl mustard oilOxidane isothiocyanateHexyl isothiocyate, 98%

DTXSID50196023HEXYL ISOTHIOCYANATE [FHFI]RefChem:146348DTXCID60118514WXYAXKKXIGHXDS-UHFFFAOYSA-N4404-45-9Hexylisothiocyanaten-Hexyl isothiocyanate

데이터베이스 식별자

CAS: 4404-45-9
PubChem CID: 78120
DTXSID: DTXSID50196023
ChEMBL: CHEMBL298717
UNII: 2S7C3GA0Z5
EC Number: 224-549-2
Nikkaji: J117.065A

물성

구조 계산 물성

XLogP: 3.9
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 9
형식 전하: 0
복잡도: 95.1

실험 및 물리화학적 성질

Density0.931-0.941 (20 °C)

Solubility · 3건

very slightly

Very slightly soluble in water; freely soluble in ether

Soluble (in ethanol)

Boiling Point · 2건

218.00 to 219.00 °C. @ 760.00 mm Hg

72-73 °C (8 mm Hg)

Refractive Index1.490-1.494

Physical DescriptionColourless to yellow liquid; sharp green irritating aroma

물리화학적 성질

녹는점: 83 °C · 83 °C
끓는 점: 136 · 136-138 °C/96 mmHg (lit.)
밀도: 0.929 g/mL · 0.929 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.491(lit.)
FEMA: 4422 · 4422 | HEXYL ISOTHIOCYANATE
인화점: 195 °F · 195 °F
저장 조건: RT, stored under nitrogen
냄새: 선명한 녹색
냄새 유형: 녹색
JECFA Number: 1895 · 1895
BRN: 1751837 · 1751837
InChI: InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3
InChIKey: WXYAXKKXIGHXDS-UHFFFAOYSA-N
SMILES: C(N=C=S)CCCCC
LogP: 3.6 · 3.60

화학적 성질

: Colorless to yellow liquid; sharp green, irritating aroma

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, 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, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (89.1%)

안전 데이터

wgk: 3
ridadr: 2810
HS 번호: 29309090
risk_code: 23/24/25-36/37/38-34-20/21/22
hazard_code: T
safety_code: 23-26-36/37/39-45
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10-21
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Cellular LocationsMembrane

용도 및 제조

Use Classification · 2건

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

응용 분야 · 3건

출처Reported found in horseradish and radish

용도Hexyl isothiocyanate may be used as a starting reagent in the synthesis of hexyl isocyanate.

일반 설명Hexyl isothiocyanate (n-hexyl isothiocyanate) is an isothiocyanate derivative. It has been identified as one of the components present in the oil extracted from the Cruciferae family. On heating the mixture of n-hexyl isothiocyanate and m-chlorophenyl isothiocyanate in the temperature range of 190-230°C, n-hexyl isocyanate is obtained.