3-Methoxyphenyl isothiocyanate

HCID 137832CAS 3125-64-2

기본 정보

표준 SMILES: COc1cccc(N=C=S)c1
InChIKey: WHBYCPUKGYEYFU-UHFFFAOYSA-N
분자식: C8H7NOS
평균 분자량: 165.21 g/mol
단동위원소 질량: 165.02483484

이름 및 식별자

우선 이름: 3-Methoxyphenyl isothiocyanate
IUPAC: 1-isothiocyanato-3-methoxybenzene
영어명: 3-METHOXYPHENYL ISOTHIOCYANATE
분자식: C8H7NOS
분자량: 165.21

이름 및 동의어

3-Methoxyphenyl isothiocyanate3125-64-21-Isothiocyanato-3-methoxybenzeneDTXSID10185175RefChem:503276DTXCID20107666627-888-83-Methoxyphenylisothiocyanate1-isothiocyanato-3-methoxy-benzeneMFCD00040335SCHEMBL235583-methoxy-phenyl isothiocyanate

이름 더 보기

AKOS B0163393-Methoxyphenyl isothiocyate, 99%3-Methoxyphenyl isothiocyanate 98%3-Methoxyphenyl isothiocyanate,98%Benzene, 1-isothiocyanato-3-methoxy-3-Methoxyphenylisothiocyanate , 97+%

HMS1782D201-Isothiocyanato-3-methoxybenzene #3-Methoxyphenyl isothiocyanate, 98%SY009412D95713m-Anisyl isothiocyanateA820771m-methoxyphenyl isothiocyanate

데이터베이스 식별자

CAS: 3125-64-2
PubChem CID: 137832
DTXSID: DTXSID10185175
EC Number: 627-888-8
Nikkaji: J265.500D

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 53.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

실험 및 물리화학적 성질

LogP3.68

물리화학적 성질

끓는 점: 129 °C/11 · 129 °C/11 mmHg (lit.)
밀도: 1.179 g/mL · 1.179 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.64(lit.)
인화점: 230 °F · >230 °F
Specific Gravity: 1.179 · 1.179
수용성: 44.61 mg/L · 44.61mg/L(25℃)
BRN: 775987 · 775987

화학적 성질

clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (89.4%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 47 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 (89.4%)

안전 데이터

wgk: 3
ridadr: UN 2206 6.1/PG 3
HS 번호: 29309090
risk_code: 22-43
hazard_code: Xn
safety_code: 36/37
포장분류: III
위험 등급: 8

화학 및 산업

응용 분야

용도3-Methoxyphenyl isothiocyanate may be used in the synthesis of the following:2-[(3-methoxyphenyl)amino]naphtho[2,1-b]furo-5H-[3,2-d][1,3,4]thiadiazolo[3,2-a]pyrimidin-5-oneN-2 pyridyl-N′-3-methoxyphenylthioureasacylthiosemicarbazides

일반 설명3-Methoxyphenyl isothiocyanate, also referred as m-methoxyphenyl isothiocyanate, is an iosthiocyanate derivative.