CAS 40400-13-3 2-Iodobenzyl Bromide (HCID 11426472)

기본 정보

CAS: 40400-13-3
표준 SMILES: BrCc1ccccc1I
InChIKey: GQFITODJWOIYPF-UHFFFAOYSA-N
분자식: C7H6BrI
평균 분자량: 296.93 g/mol
단동위원소 질량: 295.86976

이름 및 식별자

우선 이름: 2-Iodobenzyl Bromide
IUPAC: 1-(bromomethyl)-2-iodobenzene
영어명: 2-Iodobenzyl bromide
분자식: C7H6BrI
분자량: 296.93

이름 및 동의어

2-Iodobenzyl bromide40400-13-3DTXSID90465568RefChem:473774DTXCID80416387628-053-01-(bromomethyl)-2-iodobenzeneo-iodobenzyl bromidealpha-Bromo-2-iodotoluene1-Bromomethyl-2-iodobenzeneBenzene, 1-(bromomethyl)-2-iodo-ortho-Iodo-benzylbromide

이름 더 보기

2-Iodobenzyl bromidà-bromo-2-iodotolueneα-Bromo-2-iodotolueneo-Iodobenzoyl Bromide2-IodobenzylBromide>2-Iodobenzylbromide,96%

MFCD00236046a-Bromo-2-iodotoluene2-Iodobenzyl bromide, 97%GQFITODJWOIYPF-UHFFFAOYSA-CK2021CS-W007400AC-26200EN300-215102

데이터베이스 식별자

CAS: 40400-13-3
PubChem CID: 11426472
DTXSID: DTXSID90465568
EC Number: 628-053-0
Nikkaji: J31.705E

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 1
무거운 원자 수: 9
형식 전하: 0
복잡도: 85

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

물리화학적 성질

녹는점: 54 · 54-60 °C(lit.)
끓는 점: 125 °C · 125 °C / 4mmHg
밀도: 2.105 · 2.105±0.06 g/cm3(Predicted)
인화점: 230 °F · >230 °F
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 결정성 분말
색상: 흰색에서 크림색으로
BRN: 2079736 · 2079736
InChI: 1S/C7H6BrI/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKey: GQFITODJWOIYPF-UHFFFAOYSA-N
SMILES: BrCc1ccccc1I

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (88.6%)

안전 데이터

wgk: 2
ridadr: UN 3261 8/PG 2
HS 번호: 29039990
risk_code: 22-34-43-51/53-63-42/43-36/37/38
hazard_code: C,N,T
safety_code: 26-36/37/39-61-45-23
포장분류: Ⅱ
위험 등급: 8
Hazard Classifications: Acute Tox. 4 OralResp. Sens. 1Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

약리 정보

Metabolism/Metabolites2-iodobenzyl bromide has known human metabolites that include 2-amino-5-[[3-[2-(bromomethyl)phenyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.