2-아미노-6-티오시아노벤조티아졸

2-Amino-6-thiocyanato-1,3-benzothiazole

HCID 81600CAS 7170-77-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: N#CSc1ccc2nc(N)sc2c1
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
분자식: C8H5N3S2
평균 분자량: 207.3 g/mol
단동위원소 질량: 206.99248952

이름 및 식별자

우선 이름: 2-Amino-6-thiocyanato-1,3-benzothiazole
IUPAC: (2-amino-1,3-benzothiazol-6-yl) thiocyanate
현지명: 2-아미노-6-티오시아노벤조티아졸
영어명: 2-Amino-6-thiocyanobenzothiazole
분자식: C8H5N3S2
분자량: 207.28

이름 및 동의어

7170-77-6Thiocyanic acid, 2-amino-6-benzothiazolyl ester2-Amino-6-thiocyanatobenzothiazoleXTH8LS4QYK2-Amino-6-benzothiazolyl thiocyanateEINECS 230-524-7NSC 327380NSC-3273802-Amino-6-thiocyanato-1,3-benzothiazoleDTXSID1064584RefChem:464815DTXCID4047098

이름 더 보기

2-아미노-6-티오시아노벤조티아졸Tcabtho(2-azanyl-1,3-benzothiazol-6-yl) thiocyanatethiocyanicacid,2-amino-6-benzothiazolylesterthiocyanic acid (2-amino-1,3-benzothiazol-6-yl) ester

230-524-76-Thiocyanatobenzo[d]thiazol-2-amine2-Amino-6-thiocyanobenzothiazole(2-amino-1,3-benzothiazol-6-yl) thiocyanate2-amino-1,3-benzothiazol-6-yl thiocyanateMFCD00043999[(2-amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrileNSC327380

데이터베이스 식별자

CAS: 7170-77-6
PubChem CID: 81600
DTXSID: DTXSID1064584
UNII: XTH8LS4QYK
EC Number: 230-524-7
Nikkaji: J40.179J

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 116 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 237

물리화학적 성질

녹는점: 194 · 194-197 °C (lit.)
끓는 점: 435.9 · 435.9±37.0 °C(Predicted)
밀도: 1.53 · 1.53±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 2.82 · 2.82±0.10(Predicted)
InChI: InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
InChIKey: FVNSRFMQXKMHTQ-UHFFFAOYSA-N
SMILES: S(C1C=C2SC(N)=NC2=CC=1)C#N
EPA: 2 · Thiocyanic acid, 2-amino-6-benzothiazolyl ester (7170-77-6)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.