Basic information
- Standard SMILES
NNC(=S)Nc1ccccc1- InChIKey
KKIGUVBJOHCXSP-UHFFFAOYSA-N- Molecular formula
- C7H9N3S
- Average molar mass
- 167.23 g/mol
- Monoisotopic mass
- 167.05171829
Names & identifiers
- Preferred name
- Hydrazinecarbothioamide, N-phenyl-
- IUPAC
- 1-amino-3-phenylthiourea
- English name
- 4-Phenyl-3-thiosemicarbazide
- Molecular formula
- C7H9N3S
- Molecular weight
- 167.23
Names & synonyms
N-Phenylhydrazinecarbothioamide4-Phenyl-3-thiosemicarbazide4-PHENYLTHIOSEMICARBAZIDEHydrazinecarbothioamide, N-phenyl-4-(Phenyl)thiosemicarbazideNSC 704EINECS 226-329-1NSC 58946DTXSID6063808AI3-007064-PHENYL,3-THIO-SEMICARBAZIDERefChem:147022
Show more names
usafek-5426AKOS B001502WLN: ZMYUS&MR4-PhenylthiosemicaTIMTEC-BB SBB0075384-PHENYL-3-THIOSEMIC4-phenyl-3-thio-semicarbazid
DTXCID3041453226-329-1InChI=1/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11KKIGUVBJOHCXSP-UHFFFAOYSA-NUSAF EK-5426USAF EL-455351-69-91-amino-3-phenylthiourea
Database identifiers
- CAS
5351-69-9- PubChem CID
- 730679
- DTXSID
DTXSID6063808- ChEMBL
CHEMBL4521724- UNII
- RBH3R5JE2H
- EC Number
- 226-329-1
- Nikkaji
- J54.314D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 82.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Melting point
- 138 · 138-140 °C (lit.)
- Boiling point
- 287.4 · 287.4±23.0 °C(Predicted)
- Density
- 1.196 · 1.1960 (rough estimate)
- refractive index
- 1.55 · 1.5500 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 50 mg/mL, · methanol: 50 mg/mL, clear
- pka
- 11.01 · 11.01±0.70(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- BRN
- 608285 · 608285
- InChI
- InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
- InChIKey
- KKIGUVBJOHCXSP-UHFFFAOYSA-N
- SMILES
- N(C(NC1=CC=CC=C1)=S)N
- CAS DataBase Reference
- 5351 · 5351-69-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 3 R5JE2H · RBH3R5JE2H
- EPA Substance Registry System
- Hydrazinecarbothioamide, N-phenyl- (5351-69-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300
- Precautionary statements
- 264 · P264-P301+P310
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T,Xi
- Risk Statements
- 25 · 25
- Safety Statements
- 45 · 45
- RIDADR
- 2811 · UN 2811 6.1/PG 2
- WGK Germany
- 3 · 3
- RTECS
- 4025000 · VT4025000
- Hazard Note
- Harmful
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29309090 · 29309090
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 Oral · Acute Tox. 2 Oral
- Limited Quantities
- 0.5 Kg · 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H300 (93.5%): Fatal if swallowed [Danger Acute toxicity, oral]
P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationHydrazinecarbothioamide, N-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 2 (93.5%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- VT4025000
- ridadr
- UN 2811 6.1/PG 2
- hs_code
- 29309090
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi
- hazard_note
- Harmful
- safety_code
- 45
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- III
- Hazard statements
- H300
- Limited Quantities
- 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 2 Oral
- Precautionary statements
- P264-P301+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHydrazinecarbothioamide, N-phenyl-: ACTIVE
Applications
Uses4-Phenylthiosemicarbazide was used in the synthesis of amberlite XAD resins. It was also used in the synthesis of a series of thiosemicarbazones.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
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广东元丰化学试剂有限公司0751-2829979 13376591640 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
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南京诺利斯医药科技有限公司13901585132 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
湖北鑫源顺医药化工有限公司13971561712, 13995564702, 027-50664929 · [email protected]
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安徽科迪达化工有限公司0554-2106669 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Related reactions
22 records
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