CAS 5274-70-4 2-Hydroxy-3-nitrobenzaldehyde (HCID 78934)

기본 정보

CAS: 5274-70-4
표준 SMILES: O=Cc1cccc([N+](=O)[O-])c1O
InChIKey: NUGOTBXFVWXVTE-UHFFFAOYSA-N
분자식: C7H5NO4
평균 분자량: 167.12 g/mol
단동위원소 질량: 167.02185764

이름 및 식별자

우선 이름: 2-Hydroxy-3-nitrobenzaldehyde
IUPAC: 2-hydroxy-3-nitrobenzaldehyde
현지명: 2-히드록시-3-니트로벤즈알데히드
영어명: 3-Nitrosalicylaldehyde
분자식: C7H5NO4
분자량: 167.12

이름 및 동의어

2-Hydroxy-3-nitrobenzaldehyde3-NitrosalicylaldehydeBenzaldehyde, 2-hydroxy-3-nitro-NSC 38026DTXSID8063753EINECS 226-098-7NUGOTBXFVWXVTE-UHFFFAOYSA-RefChem:87398DTXCID4041284226-098-7InChI=1/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10HNUGOTBXFVWXVTE-UHFFFAOYSA-N

이름 더 보기

2-히드록시-3-니트로벤즈알데히드3-니트로사실릴알데히드AKOS B0298503-nitrosalicaldehydeLABOTEST-BB LT009392292-formyl-6-nitrophenolate3-Nitrosalicylaldehyde>salicylaldehyde, 3-nitro-3-Nitrosalicylaldehyde,98%

5274-70-4Salicylaldehyde, 3-nitro-3-Nitro-2-hydroxybenzaldehydeMFCD00041874NSC380263-NITROSALICYLAIDEHYDESCHEMBL311131BDBM111030

데이터베이스 식별자

CAS: 5274-70-4
PubChem CID: 78934
DTXSID: DTXSID8063753
ChEMBL: CHEMBL3660363
EC Number: 226-098-7
Nikkaji: J149.466J

물성

구조 계산 물성

XLogP: 1
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 188

물리화학적 성질

녹는점: 105 · 105-109 °C(lit.)
끓는 점: 295.67 °C · 295.67°C (rough estimate)
밀도: 1.5216 · 1.5216 (rough estimate)
굴절률: 1.628 · 1.6280 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 5.07 · 5.07±0.24(Predicted)
색상: 노란색에서 갈색으로
수용성: 약간 용해됨
InChI: 1S/C7H5NO4/c9-4-5-2-1-3-6(7(5)10)8(11)12/h1-4,10H
InChIKey: NUGOTBXFVWXVTE-UHFFFAOYSA-N
SMILES: Oc1c(C=O)cccc1[N+]([O-])=O
NIST: 2 · Benzaldehyde, 2-hydroxy-3-nitro-(5274-70-4)
EPA: 2 · Benzaldehyde, 2-hydroxy-3-nitro- (5274-70-4)

화학적 성질

yellow to brown crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (65.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 160 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (65.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29130000
risk_code: 36/37/38-22-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzaldehyde, 2-hydroxy-3-nitro-: ACTIVE

응용 분야

용도2-Hydroxy-3-nitrobenzaldehyde may be used in the synthesis of 5-acetyl-4-aryl-6-methyl-1,2,3,4-tetrahydro pyrimidine.

일반 설명2-Hydroxy-3-nitrobenzaldehyde can be extracted from the leaves of Actephila merrilliana. Its molecule is planar. On reaction with dapsone, it affords a colorless solution.