4-Bromomethyl-3-nitrobenzoic acid (HCID 132386)

이름 및 식별자

우선 이름: 4-Bromomethyl-3-nitrobenzoic acid
IUPAC: 4-(bromomethyl)-3-nitrobenzoic acid
영어명: 4-Bromomethyl-3-nitrobenzoic acid
분자식: C8H6BrNO4
분자량: 260.04

이름 및 동의어

55715-03-24-Bromomethyl-3-nitrobenzoic acidBNBADTXSID30204251RefChem:98203DTXCID301267424-(bromomethyl)-3-nitrobenzoic acidMFCD00216575Benzoic acid, 4-(bromomethyl)-3-nitro-4-(Bromomethyl)-3-nitrobenzoicacid3-nitro-4-bromomethylbenzoic acid4-(bromomethyl)-3-nitro-benzoic acid

이름 더 보기

SKL251TIMTEC-BB SBB003091α-BroMo-3-nitro-p-toluic acid4-CARBOXY-2-NITROBENZYLBROMID4-Carboxy-2-nitrobenzylbromide4-(BROMOETHYL)-3-NITROBENZOIC ACID4-Bromomethyl-3-nitrobenzoic acid,97%

SCHEMBL40979CHEMBL1834878SCHEMBL138015453-nitro-4-bromomethyl benzoic acid4-bromomethyl-3-nitro benzoic acid4-bromomethyl-3-nitro-benzoic acidSTR05282SBB003091

데이터베이스 식별자

CAS: 55715-03-2
PubChem CID: 132386
DTXSID: DTXSID30204251
ChEMBL: CHEMBL1834878
EC Number: 627-397-9
Nikkaji: J1.039.008G

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 240

물리화학적 성질

녹는점: 127 · 127-130 °C (lit.)
끓는 점: 392 °C · 392°C
밀도: 1.814 · 1.814
굴절률: 1.65 · 1.6500 (estimate)
인화점: 191 °C · 191°C
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMF: 수용성(lit.)
산도 계수 (pKa): 3.42 · 3.42±0.10(Predicted)
물리적 상태: solid
수용성: DMF와 디클로로메탄에 용해됩니다. 물에 불용성.
BRN: 1970939 · 1970939
InChI: 1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey: QMAHVAFURJBOFV-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(CBr)c(c1)[N+]([O-])=O

화학적 성질

pale yellow to pink crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 46 reports by companies from 3 notifications to the ECHA C&L Inventory.；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 CategoriesSkin Corr. 1B (97.8%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29163990
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
포장분류: III
위험 등급: 8
F 고인화성물질: 19
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 2건

용도4-Bromomethyl-3-nitrobenzoic acid is used as a reactant in the synthesis of 4-bromomethyl-3-nitrobenzoic acid succinimide ester, 4-((2-(hydroxymethyl)phenyl amino)methyl)-3-nitrobenzoic acid, 4-(2-hydroxyethylmercaptylmethyl)-3-nitrobenzoic acid. It is also used as a thiol photo-deprotection reagent, a starting material in the synthesis of 2H-indazole based library using parallel solution-phase methods.

일반 설명4-Bromomethyl-3-nitrobenzoic acid (BNBA) is a benzoic acid derivative. It has been synthesized by the nitration of 4-bromomethylbenzoic acid using fuming nitric acid. It participates in the synthesis of 3,4-dihydro-2(1H)-quinazolinones and 3,4-dihydro-1H-quinazolin-2-thiones.