CAS 91-13-4 o-Bis(bromomethyl)benzene (HCID 66665)

기본 정보

CAS: 91-13-4
표준 SMILES: BrCc1ccccc1CBr
InChIKey: KGKAYWMGPDWLQZ-UHFFFAOYSA-N
분자식: C8H8Br2
평균 분자량: 263.96 g/mol
단동위원소 질량: 261.89927446

이름 및 식별자

우선 이름: o-Bis(bromomethyl)benzene
IUPAC: 1,2-bis(bromomethyl)benzene
현지명: 1,2-비스(브로모메틸)-벤젠
영어명: 1,2-Bis(bromomethyl)benzene
분자식: C8H8Br2
분자량: 263.96

이름 및 동의어

1,2-Bis(bromomethyl)benzene91-13-4o-Xylylene dibromidealpha,alpha'-Dibromo-o-xyleneo-Bis(bromomethyl)benzeneBenzene, 1,2-bis(bromomethyl)-1,2-Di(bromomethyl)benzenealpha,alpha'-Dibromo-o-xylolCCRIS 1776.alpha.,.alpha.'-Dibromo-o-xylolNSC 3986.alpha.,.alpha.'-Dibromo-o-xylene

이름 더 보기

1,2-비스(브로모메틸)-벤젠1,2-비스(브로모메틸)벤젠O-XYLENE DIBROMIDEα,α'-Dibromo-o-xyleneα,α’-dibromo-o-xyleneO-XYLYLENE BROMIDEO-Xylyene dibromidea,a'-Dibromo-o-xylolO-XYLIDENE DIBROMIDE1,2-dibenzyl bromide1,2-Bis(bromomethyl)

EINECS 202-042-79FRJ55E5ULo-(Bromomethyl)benzyl bromideo-Xylene, .alpha.,.alpha.'-dibromo-o-Xylene, alpha,alpha'-dibromo-NSC-39861,2-bis(bromomethyl)-benzeneO-DI(BROMOMETHYL)BENZENE

데이터베이스 식별자

CAS: 91-13-4
PubChem CID: 66665
DTXSID: DTXSID2059019
UNII: 9FRJ55E5UL
EC Number: 202-042-7
Nikkaji: J31.713F

물성

구조 계산 물성

XLogP: 3
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 81.3

실험 및 물리화학적 성질

SpringerMaterials PropertiesFusion temperature

물리화학적 성질

녹는점: 91 · 91-94 °C(lit.)
끓는 점: 140 °C · 140 °C / 20mmHg
밀도: 1.96 g/mL · 1.96 g/mL at 25 °C(lit.)
굴절률: 1.6113 · 1.6113 (estimate)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: sol ethanol, ether, chloroform; slightly sol petroleum ether.
물리적 상태: 결정 또는 결정성 분말
색상: 흰색에서 연한 크림
수용성: 물에 용해되며 가수분해됩니다.
BRN: 637159 · 637159
InChI: InChI=1S/C8H8Br2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
InChIKey: KGKAYWMGPDWLQZ-UHFFFAOYSA-N
SMILES: C1(CBr)=CC=CC=C1CBr
NIST: 1 · Benzene, 1,2-bis(bromomethyl)-(91-13-4)
EPA: 1 · Benzene, 1,2-bis(bromomethyl)- (91-13-4)

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (89.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information1,2-Bis(bromomethyl)-benzene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (89.6%)

안전 데이터

wgk: 2
tsca: TSCA listed
ridadr: UN 3448 6.1/PG 2
HS 번호: 29036990
risk_code: 22-34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: III
위험 등급: 8
기존화학 물질: KE-09939
F 고인화성물질: 8-19-21
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 1,2-bis(bromomethyl)-: ACTIVE

응용 분야

용도1,2-Bis(bromomethyl)benzene is used in the synthesis of isothioureas involved in the inhibition of human nitric oxide synthases. Also used in the synthesis of tridentate carbene ligands.