3,5-Diamino-2-methylbenzoic acid

HCID 135524

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 36692-49-6
표준 SMILES: COC(=O)c1ccc(N)c(N)c1
InChIKey: IOPLHGOSNCJOOO-UHFFFAOYSA-N
분자식: C8H10N2O2
평균 분자량: 166.18 g/mol
단동위원소 질량: 166.07422756

이름 및 식별자

우선 이름: 3,5-Diamino-2-methylbenzoic acid
IUPAC: methyl 3,4-diaminobenzoate
영어명: Methyl 3,4-diaminobenzoate
분자식: C8H10N2O2
분자량: 166.18

이름 및 동의어

Methyl 3,4-diaminobenzoate36692-49-6DTXSID00190137RefChem:486596DTXCID10112628628-323-83,5-Diamino-2-methylbenzoic acidMFCD000170983,4-diaminobenzoic acid methyl estermethyl-3,4-diaminobenzoateMethyl 3,4-diaminobenzoate, 97%4-methoxycarbonyl-1,2-benzenediamine

이름 더 보기

TJ084-diaminobenzoateBUTTPARK 96\50-24MethyldibromobenzoateMethyl3,4-Diaminobenzoate>M**Methyl 3,4-diaminobenzoateMethyl 3,4-diaminobenzoic acidMethyl 3,4-diaminobenzoate, 97.5%METHYL 3,4-DIAMINOBENZENECARBOXYLATE

4-methoxycarbonyl-1,2-phenylenediamineMethyl3,4-diaminobenzoate10X-0878F8882-4701BCP15323Methyl-3,4-diamino-benzmethyl 3,4-diamino-benzoateMethyl-3,4-diamino-benzoate

데이터베이스 식별자

CAS: 36692-49-6
PubChem CID: 135524
DTXSID: DTXSID00190137
EC Number: 628-323-8
Nikkaji: J89.118E

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 78.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 105 · 105-110 °C
끓는 점: 376.9 · 376.9±22.0 °C(Predicted)
밀도: 1.26 · 1.260±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.02 · 3.02±0.10(Predicted)
색상: White to Gray to Red
BRN: 2091675 · 2091675
InChI: InChI=1S/C8H10N2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,9-10H2,1H3
InChIKey: IOPLHGOSNCJOOO-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(N)C(N)=C1

화학적 성질

White to light brown to light yellow powder or crystals

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (87.2%)

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29224999
risk_code: 36/37/38-20/21/22-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36/37
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects