2-(벤질술파닐)벤젠카르복실산

2-(Benzylsulfanyl)benzoic acid

HCID 264182CAS 1531-80-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccccc1SCc1ccccc1
InChIKey: IQMZULGMADGDLC-UHFFFAOYSA-N
분자식: C14H12O2S
평균 분자량: 244.31 g/mol
단동위원소 질량: 244.05580079

이름 및 식별자

우선 이름: 2-(Benzylsulfanyl)benzoic acid
IUPAC: 2-benzylsulfanylbenzoic acid
현지명: 2-(벤질술파닐)벤젠카르복실산
영어명: 2-(Benzylsulfanyl)benzenecarboxylic acid
분자식: C14H12O2S
분자량: 244.31

이름 및 동의어

2-(benzylsulfanyl)benzoic acidDTXSID20294984RefChem:459805DTXCID40246122878-974-91531-80-22-(benzylthio)benzoic acid2-(benzylsulfanyl)benzenecarboxylic acid2-benzylsulfanylbenzoic acidbenzoic acid, 2-[(phenylmethyl)thio]-MFCD009952312-benzylsulfanyl-benzoic acid

이름 더 보기

2-(벤질술파닐)벤젠카르복실산TIMTEC-BB SBB0008422-(phenylmethylsulfanyl)benzoic acid

2-(phenylmethylthio)benzoic acidNSC991112-(benzylthio)benzoicacidCBMicro_030205S-benzyl thiosalicylic acidCambridge id 58558602-Benzylsulfanyl Benzoic AcidDivK1c_005581

데이터베이스 식별자

CAS: 1531-80-2
PubChem CID: 264182
DTXSID: DTXSID20294984
ChEMBL: CHEMBL4442818
EC Number: 878-974-9
Nikkaji: J2.251.580B

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 62.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 17
형식 전하: 0
복잡도: 249

물리화학적 성질

녹는점: 180 · 180-182°C
끓는 점: 406.5 · 406.5±38.0 °C(Predicted)
밀도: 1.27 · 1.27±0.1 g/cm3(Predicted)
산도 계수 (pKa): 3.52 · 3.52±0.36(Predicted)

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.