4-Bromo-3-nitrotoluene (HCID 79224)

이름 및 식별자

우선 이름: 4-Bromo-3-nitrotoluene
IUPAC: 1-bromo-4-methyl-2-nitrobenzene
영어명: 4-Bromo-3-nitrotoluene
분자식: C7H6BrNO2
분자량: 216.03

이름 및 동의어

4-Bromo-3-nitrotoluene5326-34-11-Bromo-4-methyl-2-nitrobenzene2-Bromo-5-methylnitrobenzeneBenzene, 1-bromo-4-methyl-2-nitro-MG8CU54QETNSC-289EINECS 226-203-6TOLUENE, 4-BROMO-3-NITRO-DTXSID00201378NSC 289RefChem:98134

이름 더 보기

BROMONITROTOLUENE-43-nitro-4-broMotoluol4-Bromo-3-nitrotoluene >4-Bromo-3-nitrotoluene,99%4-BROMO-3-NITROTOLUENE 99%4-BroMo-3-nitrotoluene, 98+%4-Methyl-2-nitrobromobenzene3 - nitro - 4 - broMine toluene

DTXCID00123869226-203-6InChI=1/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1HUPBUTKQMDPHQAQ-UHFFFAOYSA-NMFCD000241801-bromo-4-methyl-2-nitro-benzeneUNII-MG8CU54QETSCHEMBL810629

데이터베이스 식별자

CAS: 5326-34-1
PubChem CID: 79224
DTXSID: DTXSID00201378
UNII: MG8CU54QET
EC Number: 226-203-6
Nikkaji: J258.210D

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 45.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

물리화학적 성질

녹는점: 31 · 31-33 °C (lit.)
끓는 점: 151.5 · 151.5-152.5 °C/14 mmHg (lit.)
밀도: 1.578 g/mL · 1.578 g/mL at 25 °C (lit.)
굴절률: 1.593 · 1.5930 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
물리적 상태: powder to lump to clear liquid
색상: White or Colorles to Yellow to Orange
Specific Gravity: 1.578 · 1.578
BRN: 1945925 · 1945925
InChI: 1S/C7H6BrNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
InChIKey: UPBUTKQMDPHQAQ-UHFFFAOYSA-N
SMILES: Cc1ccc(Br)c(c1)[N+]([O-])=O
NIST: 4 · 4-Bromo-3-nitrotoluene(5326-34-1)

화학적 성질

Low melting solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (10.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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.；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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (15.2%)；Acute Tox. 4 (10.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29049090
risk_code: 36/37/38-22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37-36/37/39-22
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도4-Bromo-3-nitrotoluene may be used as a starting material in the synthesis of 2-bromo-5-methylaniline and as a reagent in the synthesis of 2-nitro-4:4′-dimethyl-diphenyl by reacting with p-iodotoluene.

일반 설명4-Bromo-3-nitrotoluene (2-bromo-5-methylnitrobenzene, 1-bromo-4-methyl-2-nitrobenzene) is a halonitrobenzene. It has been synthesized from 4-methyl-2-nitroaniline and confirmed by 1H NMR. The crystal structure of 1-bromo-4-methyl-2-nitrobenzene is found to be orthorhombic in the Pna21 space group. Its enthalpy of vaporization at boiling point has been determined.