4-시아노-3-메틸벤조산

4-Cyano-3-methylbenzoic acid

HCID 10241099

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 73831-13-7
표준 SMILES: Cc1cc(C(=O)O)ccc1C#N
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
분자식: C9H7NO2
평균 분자량: 161.16 g/mol
단동위원소 질량: 161.04767847

이름 및 식별자

우선 이름: 4-Cyano-3-methylbenzoic acid
IUPAC: 4-cyano-3-methylbenzoic acid
현지명: 4-시아노-3-메틸벤조산
영어명: 4-cyano-3-methylbenzoic acid
분자식: C9H7NO2
분자량: 161.16

이름 및 동의어

4-cyano-3-methylbenzoic acid73831-13-7DTXSID50437125RefChem:292224DTXCID00387949810-580-44-cyano-3-methyl-benzoic AcidMFCD14582961Benzoic acid, 4-cyano-3-methyl-4-Cyano-3-methylbenzoicAcid4Cyano-3methylbenzoic acid4-cyano-3methylbenzoic acid

이름 더 보기

4-시아노-3-메틸벤조산Benzoic acid, 3-methyl-4-cyano-

SCHEMBL996704AKOS015890316CS-W003864FC33067FS-3214AC-26320SY022969DB-074746

데이터베이스 식별자

CAS: 73831-13-7
PubChem CID: 10241099
DTXSID: DTXSID50437125
EC Number: 810-580-4
Nikkaji: J612.088A

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 228

물리화학적 성질

녹는점: 216 ℃ · 216℃
끓는 점: 349.1 · 349.1±30.0 °C(Predicted)
밀도: 1.26 · 1.26
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 3.61 · 3.61±0.10(Predicted)
InChI: 1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
SMILES: OC(C1=CC=C(C#N)C(C)=C1)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

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

안전 데이터

HS 번호: 2926907090
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

용도4-Cyano-3-methylbenzoic Acid is used as a reactant in the preparation of 5,6-dihydrobenzo[h]quinazolin-4(3H)-ones for the inhibition of group A streptococcal streptokinase expression.