Basic information
- CAS
56540-52-4- Standard SMILES
NCc1ccc2sccc2c1- InChIKey
QUXRGPGYJFNJAG-UHFFFAOYSA-N- Molecular formula
- C9H9NS
- Average molar mass
- 163.24 g/mol
- Monoisotopic mass
- 163.04557046
Names & identifiers
- Preferred name
- 1-Benzothiophen-5-ylmethylamine
- IUPAC
- 1-benzothiophen-5-ylmethanamine
- English name
- 1-Benzothiophen-5-ylmethylamine
- Molecular formula
- C9H9NS
- Molecular weight
- 163.24
Names & synonyms
56540-52-41-Benzothiophen-5-ylmethylamineBenzo[B]Thiophen-5-Ylmethanamine1-benzothiophen-5-ylmethanamine(1-benzothien-5-ylmethyl)amineBenzo[b]thiophene-5-methanamineMFCD049740431-(1-benzothiophen-5-yl)methanamineCHEMBL1922274(1-benzothiophen-5-yl)methanamine1-(1-benzothien-5-yl)methanamine hydrochloridebenzo[b]thiophen-5-ylmethylamine
Show more names
BUTTPARK 98\04-81CHEMBRDG-BB 4011487ASINEX-REAG BAS 101506925-benzothiophenylmethanaminebenzothiophen-5-ylmethylamine
5-(Aminomethyl)benzo[b]thiopheneSDCCGMLS-0066057.P001benzothiophen-5-ylmethanamineSCHEMBL112311DTXSID70383675QUXRGPGYJFNJAG-UHFFFAOYSA-NALBB-011876BDBM50358745
Database identifiers
- CAS
56540-52-4- PubChem CID
- 2795448
- DTXSID
DTXSID70383675- ChEMBL
CHEMBL1922274
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 54.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Melting point
- 41 °C · 41 °C
- Boiling point
- 303.9 · 303.9±17.0 °C(Predicted)
- Density
- 1.227 · 1.227±0.06 g/cm3(Predicted)
- pka
- 9 · 9.00±0.30(Predicted)
- form
- solid
- color
- Light brown
- InChI
- 1S/C9H9NS.ClH/c10-6-7-1-2-9-8(5-7)3-4-11-9;/h1-5H,6,10H2;1H
- InChIKey
- BDJFPWOXHDMOEK-UHFFFAOYSA-N
- SMILES
- NCC1=CC2=C(C=C1)SC=C2.[H]Cl
- UNSPSC Code
- 12352116 · 12352116
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P280
- Hazard Codes
- C,Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
Safety & regulation
Safety data
- wgk
- WGK 3
- hs_code
- 2934999090
- risk_code
- 36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C,Xn
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H314
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P260-P280
Chemistry & industry
Suppliers9 total
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
南京新瑞医药科技有限公司19850079587 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
北京蓝博特科技有限公司010-56330744 18310155299 · [email protected]
重庆卡兰医药有限公司[email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
3 records
Compound notes
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