Acetic acid, 2-isothiocyanato-, ethyl ester (HCID 32202)

이름 및 식별자

우선 이름: Acetic acid, 2-isothiocyanato-, ethyl ester
IUPAC: ethyl 2-isothiocyanatoacetate
영어명: ETHYL ISOTHIOCYANATOACETATE
분자식: C5H7NO2S
분자량: 145.18

이름 및 동의어

Ethyl isothiocyanatoacetate24066-82-8Ethyl 2-isothiocyanatoacetateEthyl isothiocyanoacetateCarbethoxymethyl isothiocyanateCarboethoxymethyl isothiocyanateACETIC ACID, ISOTHIOCYANATO-, ETHYL ESTERBRN 0507542Acetic acid, 2-isothiocyanato-, ethyl ester2-04-00-00800 (Beilstein Handbook Reference)DTXSID40885252RefChem:552161

이름 더 보기

GLYNCSETHYL ISOTHIOCYANATOIsothiocyanoacetic acid ethylEthylIsothiocyanatoacetate>carbethoxymethylisothiocyanate2-Ethyl isothiocyanate acetate

DTXCID801024643417-720-1607-312-1ethoxycarbonylmethylisothiocyanateMFCD00060677Ethoxycarbonylmethyl IsothiocyanateIsothiocyanatoacetic Acid Ethyl Esterethyl-2-isothiocyanato acetate

데이터베이스 식별자

CAS: 24066-82-8
PubChem CID: 32202
DTXSID: DTXSID40885252
EC Number: 417-720-1、607-312-1
Nikkaji: J54.941J

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 70.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 9
형식 전하: 0
복잡도: 140

물리화학적 성질

끓는 점: 104 · 104-106 °C/7 mmHg (lit.)
밀도: 1.171 g/mL · 1.171 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.502(lit.)
인화점: 228 °F · 228 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: Colorless to Red to Green
Specific Gravity: 1.171 · 1.171
InChI: InChI=1S/C5H7NO2S/c1-2-8-5(7)3-6-4-9/h2-3H2,1H3
InChIKey: IYPSSPPKMLXXRN-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CN=C=S
EPA: Acetic acid, isothiocyanato-, ethyl ester (24066-82-8)

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

유해성 정보

Regulatory Information · 2건

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8413

Hazard Classes and Categories · 2건

Acute Tox. 3 (50%)

Acute Tox. 4 (97.8%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: AI5020000
ridadr: UN 2810 6.1/PG 2
독성: rat,LDLo,subcutaneous,350mg/kg (350mg/kg),PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSIONBEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD,Archives Internationales de Pharmacodynamie et de Therapie. Vol. 35, Pg. 314, 1929.
HS 번호: 29309090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37/39
포장분류: III
위험 등급: IRRITANT-HARMFUL
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationAcetic acid, 2-isothiocyanato-, ethyl ester: ACTIVE

응용 분야 · 1건

용도Ethyl isothiocyanatoacetate has been used in the synthesis of:fused pyrimidinesethyl (3-substituted 5-thioxo-1,2,4-triazolin-4-yl)acetates via addition-cyclization reaction with carboxylic acid hydrazides in the presence of sodium ethoxide3-O-amino-2-thiohydantoinsquinazoline, benzothienopyrimidine and benzofuropyrimidinethiazolo[5,4-d]thiazole