4-Bromophenyl isothiocyanate

HCID 16133CAS 1985-12-2

기본 정보

표준 SMILES: S=C=Nc1ccc(Br)cc1
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
분자식: C7H4BrNS
평균 분자량: 214.08 g/mol
단동위원소 질량: 212.92478223

이름 및 식별자

우선 이름: 4-Bromophenyl isothiocyanate
IUPAC: 1-bromo-4-isothiocyanatobenzene
영어명: 4-BROMOPHENYL ISOTHIOCYANATE
분자식: C7H4BrNS
분자량: 214.08

이름 및 동의어

4-Bromophenyl isothiocyanate1985-12-2Benzene, 1-bromo-4-isothiocyanato-4-BromophenylisothiocyanateTrichofytocidRIT5DF1B5G4-bromophenyl-isothiocyanateDTXSID30173594RefChem:520541DTXCID80960851-Bromo-4-isothiocyanatobenzenep-Bromophenyl isothiocyanate

이름 더 보기

Phenylisothiocyanate, 4-bromo4-BromophenylIsothiocyanate>4-Bromophenyl isothiocyate, 98%4-Bromophenyl isothiocyanate,98%4-Bromophenyl isothiocyanate-97%

Bromobenzene-4-isothiocyanateISOTHIOCYANIC ACID, p-BROMOPHENYL ESTERMFCD000048081-bromo-4-isothiocyanato-benzeneNSC-72012Isothiocyanic Acid 4-Bromophenyl EsterNSC 72012TRICHOPHYTOCID

데이터베이스 식별자

CAS: 1985-12-2
PubChem CID: 16133
DTXSID: DTXSID30173594
UNII: RIT5DF1B5G
EC Number: 628-470-8
Nikkaji: J41.140J

물성

구조 계산 물성

XLogP: 4
극성 표면적: 44.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 146

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

물리화학적 성질

녹는점: 56 · 56-58 °C (lit.)
끓는 점: 144 · 144-145 °C (5 mmHg)
밀도: 1.7158 · 1.7158 (rough estimate)
굴절률: 1.607 · 1.6070 (estimate)
인화점: 110 °C · >110°C
저장 조건: Refrigerator (+4°C)
물리적 상태: powder to crystal
색상: White to Orange to Green
수용성: 11.56 mg/L · 11.56mg/L(25℃)
BRN: 878549 · 878549
InChI: 1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
InChIKey: XQACWEBGSZBLRG-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)N=C=S

화학적 성질

white to light yellow crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, 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, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

안전 데이터

wgk: 3
rtecs: NX8400000
ridadr: 2811
HS 번호: 29309090
risk_code: 20/21/22-36/37/38-42
hazard_code: Xn,Xi,C
safety_code: 22-26-36/37-45
포장분류: III
위험 등급: 6.1
F 고인화성물질: 10-21
위험 참고 사항: Harmful/Irritant
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Bromophenyl isothiocyanate was used in the synthesis of 1-(4-bromophenyl)-3-ethyl-(1,2-dideoxy-D-glycero-α-D-galacto-heptofurano)[2,1-d]imidazolidine-2-thione.