Basic information
- CAS
3137-84-6- Standard SMILES
CCOC(=O)c1cccc(N=C=S)c1- InChIKey
MCHONYMFRSKTLR-UHFFFAOYSA-N- Molecular formula
- C10H9NO2S
- Average molar mass
- 207.25 g/mol
- Monoisotopic mass
- 207.0353997
Names & identifiers
- Preferred name
- Ethyl 3-isothiocyanatobenzoate
- IUPAC
- ethyl 3-isothiocyanatobenzoate
- English name
- 3-Ethoxycarbonylphenyl isothiocyanate
- Molecular formula
- C10H9NO2S
- Molecular weight
- 207.25
Names & synonyms
3137-84-6Ethyl 3-isothiocyanatobenzoateDTXSID50334382RefChem:594999DTXCID602854723-Ethoxycarbonylphenyl isothiocyanateBenzoic acid,3-isothiocyanato-, ethyl esterMFCD00060375ethyl m-isothiocyanatobenzoateSCHEMBL5558418Ethyl 3-isothiocyanatobenzoate #AKOS015838800
Show more names
3-isothiocyanatobenzoic acid ethyl ester3-Ethoxycarbonylphenyl isothiocyate, 99%Benzoic acid, 3-isothiocyanato-, ethyl ester
BS-42362DB-048020F008928
Database identifiers
- CAS
3137-84-6- PubChem CID
- 520524
- DTXSID
DTXSID50334382- EC Number
- 671-063-5
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 70.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Boiling point
- 112 °C · 112°C 1mm
- Density
- 1.18 · 1.18
- refractive index
- 1.525 · 1.5250 (estimate)
- Specific Gravity
- 1.18 · 1.18
- Water Solubility
- 51.81 mg/L · 51.81mg/L(25 ºC)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 332 · H332-H335-H315-H319-H312-H302
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 2810 · 2810
- HazardClass
- IRRITANT-HARMFUL
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2810
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT-HARMFUL
- Hazard statements
- H332-H335-H315-H319-H312-H302
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P261-P271-P304+P340-P312-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers11 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
广东方信生物科技有限公司0751-2838688 13376594225 · [email protected]
陕西缔都医药化工有限公司+86-029-81138252 +86-173 9270 1263 · [email protected]
天津荣燊化工有限公司18317763565; 18317763565 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
上海信旗医药科技有限公司+86-21-54098501 · [email protected]
Related reactions
3 records
Compound notes
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